@article {1260,
title = {Nematic fluid structure in wall-field geometry},
journal = {Journal of Chemical Physics},
volume = {122},
number = {3},
year = {2005},
note = {ISI Document Delivery No.: 893VPTimes Cited: 6Cited Reference Count: 31},
month = {Jan},
pages = {9},
type = {Article},
abstract = {We describe an integral equation method for obtaining the distribution of a nematic fluid near a wall and interacting with a uniform orienting field. Complete density-orientational profiles are calculated for a model nematic with different wall-particle interactions and different orientations of the wall with respect to the field. For orienting walls we identify particular long-range correlations that are responsible for reorientation of the bulk nematic at zero external field. These correlations become stronger as the wall-particle interaction is increased in range; they become longer ranged as the orienting field is weakened. Special attention is focused on systems where the wall-particle interaction favors orientations perpendicular to the surface. The local director orientation can vary discontinuously with the distance from the surface when the orienting influences of the field and the wall are antagonistic. At high densities smectic-like structures appear. Adsorption phenomena are also discussed. For inert hard walls, the ordered fluid avoids the surface, and a surface layer where the particles tend to orient perpendicular to the bulk director appears. Experimentally, this might be seen as wetting of the wall by a less-ordered fluid. (C) 2005 American Institute of Physics.},
keywords = {ALIGNMENT, APPROXIMATION, LIQUID-CRYSTALS, MODEL, ORNSTEIN-ZERNIKE EQUATION, PHASE-TRANSITION, SOLID SUBSTRATE, SUBSTRATE INTERFACE, SURFACE},
isbn = {0021-9606},
url = {://000226748800030},
author = {Sokolovska, T. G. and Sokolovskii, R. O. and Patey, G. N.}
}
@article {949,
title = {Electron binding energies of Si 2p and S 2p for Si- and S-containing substances by DFT calculations using the model molecules},
journal = {Polymer Journal},
volume = {36},
number = {8},
year = {2004},
note = {ISI Document Delivery No.: 860UCTimes Cited: 2Cited Reference Count: 39},
pages = {600-606},
type = {Article},
abstract = {Si 2p and S 2p core-electron binding energies (CEBE)s of Si- and S-containing molecules were calculated by deMon DFT program using Slater{\textquoteright}s transition-state (TS) concept. In the previous works, we could not obtain the calculated values to the experimental ones of third periodic 2p CEBEs for the molecules within the range of averaged absolute deviation (AAD) of 1.0eV, although the values were calculated by the unrestricted generalized transition-state (uGTS) method. Here, we were able to get the reasonable Si 2p and S 2p CEBEs of 11, and 12 gas molecules in the AAD of 0.37 and 0.46 eV, respectively from the CEBE calculations by the unrestricted generalized diffuse ionization (uGDI) method with a modification of screening constants for third periodic elements of the 2p core-hole. Furthermore, we estimated WD (work function and the other energies) values of seven Si- and S-containing polymers [(Si(CH3)(2))(n) (PDMS), (Si(CH3)(2)O)(n), (PDMSO), (Si(C6H5)CH3)(n) (PMPS), (Si(C6H5)CH3O)(n) (PPMSO), ((CH2CH2)S)(n) (PETHS), ((CH2(CH2)(4)CH2)SO2). (PHMS), ((C6H4)S)(n) (PPS)] from the differences between calculated CEBE values for the model molecules and experimental ones on the solid polymers.},
keywords = {APPROXIMATION, CALCULATIONS, CORE, core-electron binding energy, DENSITY-FUNCTIONAL THEORY, DFT, EMISSION-SPECTRA, ESCA, FILMS, FLUORESCENCE, ION IRRADIATION, POLYMER CONVERSION, X-ray photoelectron, X-ray photoelectron spectra},
isbn = {0032-3896},
url = {://000224367800004},
author = {Motozaki, W. and Otsuka, T. and Endo, K. and Chong, D. P.}
}
@article {821,
title = {The pure rotational spectra and hyperfine constants of SbN and SbP},
journal = {Physical Chemistry Chemical Physics},
volume = {6},
number = {19},
year = {2004},
note = {ISI Document Delivery No.: 858PQTimes Cited: 14Cited Reference Count: 54},
pages = {4579-4585},
type = {Article},
abstract = {The pure rotational spectra of antimony mononitride, SbN, and antimony monophosphide, SbP, have been recorded within the frequency range 6-26 GHz, using a cavity pulsed jet Fourier transform microwave spectrometer. The molecules were prepared by laser ablation of Sb and reaction of the resulting plasma with suitable precursors in the backing gas of the jet. For SbN the J = 1-0 transition was measured for the vibrational ground state of four isotopomers, two of which were also seen in the v = 1 excited state. For SbP the J = 1-0 and 2-1 transitions have been observed for two isotopomers in the ground plus v = 1 and v = 2 excited vibrational states. Accurate spectroscopic constants, including Born-Oppenheimer breakdown terms for Sb and N, have been obtained from the spectra. Precise equilibrium bond lengths r(e) have been determined. Hyper. ne constants including nuclear quadrupole coupling constants and nuclear spin-rotation constants have been evaluated for both molecules, and are compared with the results of density functional calculations.},
keywords = {APPROXIMATION, DENSITY-FUNCTIONAL THEORY, DEPENDENCE, DIATOMIC-MOLECULES, DUNHAM COEFFICIENTS, FIELD SHIFT, ISOTOPE, NMR CHEMICAL-SHIFTS, NUCLEAR MAGNETIC SHIELDINGS, ORDER REGULAR, QUADRUPOLE-MOMENT, SPIN-ROTATION},
isbn = {1463-9076},
url = {://000224204600010},
author = {Cooke, S. A. and Gerry, M. C. L.}
}
@article {607,
title = {Analysis of electron spectra of carbon allotropes (diamond, graphite, fullerene) by density functional theory calculations using the model molecules},
journal = {Journal of Physical Chemistry A},
volume = {107},
number = {44},
year = {2003},
note = {ISI Document Delivery No.: 738HWTimes Cited: 2Cited Reference Count: 30},
month = {Nov},
pages = {9403-9408},
type = {Article},
abstract = {X-ray photoelectron, emission, and Auger electron spectra of diamond, graphite, and fullerene have been analyzed by deMon density-functional theory (DFT) calculations using the model molecules adamantane derivative (C10H12(CH3)(4)), pyrene (C16H10), and C-60, respectively. The theoretical valence photoelectron, C Kalpha X-ray emission, and Auger electron spectra for the allotropes are in good accordance with the experimental ones. The combination analysis of the valence X-ray photoelectron and C Kalpha X emission spectra enables us to divide the valence electronic distribution in the individual contributions for psigma- and ppi-bonding MOs of the carbon allotropes, respectively. The experimental Auger electron spectra of the allotropes can be classified in each range of 1s-2p2p, 1s-2s2p, and 1s-2s2s transitions for C KVV spectra, and in individual contributions of the chemically different carbon atoms from the theoretical analysis.},
keywords = {APPROXIMATION, AUGER LINE-SHAPES, C-60, ENERGY, POLYMERS, RAY PHOTOELECTRON-SPECTRA, SILICON, SIO2, XPS},
isbn = {1089-5639},
url = {://000186282000019},
author = {Endo, K. and Koizumi, S. and Otsuka, T. and Ida, T. and Morohashi, T. and Onoe, J. and Nakao, A. and Kurmaev, E. Z. and Moewes, A. and Chong, D. P.}
}
@article {517,
title = {Analysis of X-ray photoelectron spectra of electrochemically prepared polyaniline by DFT calculations using model molecules},
journal = {Journal of Molecular Structure},
volume = {608},
number = {2-3},
year = {2002},
note = {ISI Document Delivery No.: 536ABTimes Cited: 1Cited Reference Count: 44},
month = {May},
pages = {175-182},
type = {Article},
abstract = {In order to clarify the electronic state of polyaniline synthesized electrochemically, we analyzed valence X-ray photoelectron spectra (XPS) and core-electron binding energies of N,N{\textquoteright}-Diphenyl-1,4-phenylenediamine and polyaniline by deMon density-functional theory calculations (DFT) using the molecule and model molecule, respectively. Polyaniline has been synthesized electrochemically from two different thin films on platinum plates in oxidation and reduction states, respectively. Valence XPS of the conductive polymers were analyzed by deMon DFT calculations using model tetramers of the four chemical structural formulae (1S, 2S, 1A, and 2A) which MacDiarmid and co-workers proposed. We can conclude that the oxidized polyanililine corresponds to the 2A type, while the reduction form approximated the 1S type. (C) 2002 Elsevier Science B.V. All rights reserved.},
keywords = {APPROXIMATION, C1S SPECTRA, CONTAINING, deMon DFT calculations, DENSITY-FUNCTIONAL CALCULATIONS, ELECTRON BINDING-ENERGIES, electronic state, interconversion, OLIGOMERS, polyaniline, POLYMERIZATION, POLYMERS, SPECTROSCOPY, XPS},
isbn = {0022-2860},
url = {://000174677600008},
author = {Takaoka, K. and Otsuka, T. and Naka, K. and Niwa, A. and Suzuki, T. and Bureau, C. and Maeda, S. and Hyodo, K. and Endo, K. and Chong, D. P.}
}
@article {349,
title = {DFT calculations of core-electron binding energies of the peptide bond},
journal = {Journal of Physical Chemistry A},
volume = {106},
number = {2},
year = {2002},
note = {ISI Document Delivery No.: 513ANTimes Cited: 24Cited Reference Count: 39},
month = {Jan},
pages = {356-362},
type = {Article},
abstract = {Although an efficient DFT method using the generalized transition-state model to calculate core-electron binding energies had been successfully applied to over 200 cases, with an average absolute deviation of only 0.21 eV from experiment, a new DeltaE(KS)(PW86-PW91)/cc-pCVTZ model based on total Kohn-Sham energy difference was recently developed. Not only was the model error-free, but also the average absolute deviation for 32 cases studied was found to be 0.15 eV. In this study, we first confirm the excellent performance of such a DeltaE(KS) approach with 46 new cases, with the result that the average absolute deviation from experiment for the 78 cases remains at 0.15 eV. With such consistent accuracy, this new method is applied to the peptide bond. The model molecules studied in this work include formamide, N-methylformamide, N,N-dimethylformamide, acetamide, N-methylacetamide, N,N-dimethylacetamide, and two model dipeptides, one cyclic and one acyclic. The difference in the computed nitrogen core-electron binding energy between the two model dipeptides is found to be 0.85 eV, several times our average absolute deviation. This may be of interest to other workers studying other aspects of the peptide bond.},
keywords = {AB-INITIO CALCULATIONS, ACCURATE, APPROXIMATION, DENSITY-FUNCTIONAL CALCULATION, DIFFRACTION, DIKETOPIPERAZINE, EXCHANGE-ENERGY, GAS, MOLECULAR-STRUCTURE, ZETA BASIS-SET},
isbn = {1089-5639},
url = {://000173355900019},
author = {Chong, D. P. and Aplincourt, P. and Bureau, C.}
}
@article {469,
title = {Theoretical Auger electron and X-ray emission spectra of CO and H2O by density functional theory calculations},
journal = {Chemical Physics Letters},
volume = {352},
number = {5-6},
year = {2002},
note = {ISI Document Delivery No.: 521CHTimes Cited: 3Cited Reference Count: 33},
month = {Feb},
pages = {511-520},
type = {Article},
abstract = {We propose a new method for analysis of X-ray emission and Auger electron spectra (XES and AES) of molecules involving the valence spectra using density functional theory (DFT) calculations. To obtain the more accurate transition energies and the relative intensities, we use the total-energy difference procedure (DeltaE-KS) for all transition energies, and transform the coefficients in the LCGTO-MO scheme in the DFT to those for the linear combination of the LCGTO-AO scheme. The method is applied to the analysis of valence spectra, XES and AES for CO and H2O molecules. The simulated spectra are in a good agreement with the experimental results. (C) 20021 Published by Elsevier Science B.V.},
keywords = {ACCURATE, APPROXIMATION, BINDING-ENERGIES, MODEL, PHOTOELECTRON-SPECTRA, POLYMERS},
isbn = {0009-2614},
url = {://000173820900032},
author = {Otsuka, T. and Chong, D. P. and Maki, J. and Kawabe, H. and Endo, K.}
}
@article {471,
title = {Theoretical Auger electron spectra of polymers by density functional theory calculations using model dimers},
journal = {Journal of Computational Chemistry},
volume = {23},
number = {3},
year = {2002},
note = {ISI Document Delivery No.: 516HWTimes Cited: 2Cited Reference Count: 36},
month = {Feb},
pages = {394-401},
type = {Article},
abstract = {We propose a new approach for analysis of Auger electron spectra (AES) of polymers by density functional theory (DFT) calculations with the Slater{\textquoteright}s transition-state concept. Simulated AES and X-ray photoelectron spectra (XPS) of four polymers [(CH2CH2)(n) (PE), (CH2CH(CH3))(n) (PP), (CH2CH(OCH3))(n) (PVME), and (CH2CH(COCH3))(n) (PVMK)] by DFT calculations using model dimers are in a good accordance with the experimental ones. The experimental AES of the polymers can be classified in each range of ls-2p2p, 1s-2s2p, and 1s-2s2s transitions for CKVV and OKVV spectra, and in individual contributions of the functional groups from the theoretical analysis. (C) 2002 John Wiley Sons, Inc.},
keywords = {AES, APPROXIMATION, BINDING-ENERGIES, C1S SPECTRA, DFT calculations, LINE-SHAPES, MOLECULES, OLIGOMERS, polymer, RAY PHOTOELECTRON-SPECTRA, SIO2, XPS},
isbn = {0192-8651},
url = {://000173548700008},
author = {Otsuka, T. and Koizumi, S. and Endo, K. and Kawabe, H. and Chong, D. P.}
}
@article {470,
title = {Theoretical X-ray photoelectron and Auger electron spectra of polymers by density functional theory calculations using model dimers},
journal = {Journal of Molecular Structure-Theochem},
volume = {619},
year = {2002},
note = {ISI Document Delivery No.: 624QZTimes Cited: 2Cited Reference Count: 21},
month = {Dec},
pages = {241-247},
type = {Article},
abstract = {We present theoretical X-ray photoelectron spectra (XPS) and Auger electron spectra (AES) for polymers by density functional theory (DFT) calculations with the Slater{\textquoteright}s transition-state concept. The simulated XPS and AES of three polymers [poly(ethylene) (PE), poly(cis-butadiene) (PcBD), and poly(styrene) (PS)] by DFT calculations using model molecules are in good accordance with the experimental ones. The combined analysis of AES and XPS enable us to clarify the electronic structure of single and double,excitation for polymers from the theoretical viewpoint. (C) 2002 Elsevier Science B.V. All rights reserved.},
keywords = {APPROXIMATION, Auger electron spectra, density, ENERGY, functional theory, LINE-SHAPES, molecular orbital calculation, polymer, SIO2, X-ray photoelectron spectra},
isbn = {0166-1280},
url = {://000179773300019},
author = {Otsuka, T. and Koizumi, S. and Endo, K. and Chong, D. P.}
}
@article {5058,
title = {Analysis of XPS and XES of diamond and graphite by DFT calculations using model molecules},
journal = {Journal of Computational Chemistry},
volume = {22},
number = {1},
year = {2001},
note = {ISI Document Delivery No.: 384EGTimes Cited: 6Cited Reference Count: 31},
month = {Jan},
pages = {102-108},
type = {Article},
abstract = {X-ray photoelectron and emission spectra (XPS and XES) of diamond and graphite have been analyzed by deMon density-functional theory (DFT) calculations using the model adamantane derivative (C10H12(CH3)(4)) and pyrene (C16H10) molecules, respectively. The theoretical valence photoelectron and C K alpha X-ray emission spectra for the allotrope are in good accordance with the experimental ones. The combined analysis of the valence XPS and C K alpha XES enables us to divide the valence electronic distribution into the individual contributions for p sigma-, and p pi -bonding MOs of the diamond and graphite, respectively. (C) 2000 John Wiley \& Sons, Inc.},
keywords = {APPROXIMATION, carbon allotrope, combined analysis of XPS and XES, DENSITY-FUNCTIONAL CALCULATION, DFT calculations, ELECTRON BINDING-ENERGIES, POLYMERS, RAY PHOTOELECTRON-SPECTRA, SILICON},
isbn = {0192-8651},
url = {://000165929000009},
author = {Endo, K. and Koizumi, S. and Otsuka, T. and Suhara, M. and Morohasi, T. and Kurmaev, E. Z. and Chong, D. P.}
}
@article {5059,
title = {Theoretical X-ray photoelectron and emission spectra of Si- and S-containing polymers by density-functional theory calculations using model molecules},
journal = {Journal of Molecular Structure},
volume = {561},
number = {1-3},
year = {2001},
note = {ISI Document Delivery No.: 420KQTimes Cited: 5Cited Reference Count: 29},
month = {Apr},
pages = {17-28},
type = {Article},
abstract = {The X-ray photoelectron and emission spectra (XPS and XES) of Si- and S-containing polymers [(-Si{-CH2-}(3))(n) (PCS), (-Si(CH3)(OH)-O-)(n) (PMHSO), (-Si(C6H5)(OH)-O-)(n) (PTES), (-Si(C6H5)(OH)-O-Si(CH3)(OH)-O-)(n) (PPMHSO), (-C6H4-O-C6H4-SO2-)(n) (PES)] were simulated by the deMon density-functional theory (DFT) calculations using the model molecules. The theoretical valence photoelectron and C K alpha X-ray emission spectra showed good accordance with some experimental ones. The combined analysis of the valence XPS and C and O K alpha XES enables us to divide the observed valence electronic distribution into the individual contributions for p sigma-, p pi- and non-bonding MOs of the polymers. (C) 2001 Elsevier Science B.V. All rights reserved.},
keywords = {APPROXIMATION, C1S SPECTRA, CK alpha XES, DFT calculations, ELECTRONIC STATES, ENERGY, FILMS, FLUORESCENCE, OLIGOMERS, POLYMERS, SPECTROSCOPY, XPS},
isbn = {0022-2860},
url = {://000168004500002},
author = {Endo, K. and Shimada, S. and Ida, T. and Suhara, M. and Kurmaev, E. Z. and Moewes, A. and Chong, D. P.}
}
@article {4946,
title = {Accurate density-functional calculation of core-electron binding energies of some substituted benzenes},
journal = {Bulletin of the Chemical Society of Japan},
volume = {73},
number = {11},
year = {2000},
note = {ISI Document Delivery No.: 380KRTimes Cited: 7Cited Reference Count: 32},
month = {Nov},
pages = {2453-2460},
type = {Article},
abstract = {The core electron binding energies (CEBE{\textquoteright}s) of benzene, seven monosubstituted benzenes (Ph-X) and one disubstituted benzene (p-NH2-C6H4-NO2) were calculated using density-functional theory (DFT). The unrestricted generalized transition-state (uGTS) model was employed. The DeMon DFT program with a combined functional of Becke{\textquoteright}s exchange (B88) with Perdew{\textquoteright}s correlation (P86) was used. The average absolute deviation of the calculated CEBE{\textquoteright}s of the title compounds was 0.3 eV when the cc-pVDZ basis set was used. The "CEBE shift" of the ring carbon in Ph-X was calculated while taking the CEBE on the ring carbon in Ph-H as a reference. The thus-calculated CEBE shifts agree with experiment within the value of the average absolute deviation, 0.1 eV. The signs and quantitative numerical values of the CEBE shifts are very close to the corresponding Hammett sigma constants.},
keywords = {APPROXIMATION, BORON, DERIVATIVES, GAS, PARAMETERS, RAY PHOTOELECTRON-SPECTROSCOPY, SPECTRA, ZETA BASIS-SET},
isbn = {0009-2673},
url = {://000165701500004},
author = {Takahata, Y. and Chong, D. P.}
}
@article {4768,
title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set - VII. Effects of poorer geometry and poorer basis sets},
journal = {Journal of Electron Spectroscopy and Related Phenomena},
volume = {106},
number = {1},
year = {2000},
note = {ISI Document Delivery No.: 274BPTimes Cited: 7Cited Reference Count: 40},
month = {Jan},
pages = {1-6},
type = {Article},
abstract = {Our efficient method of calculating accurate core-electron binding energies has been applied to many cases. In order to extend the application to larger systems, such as oligomers and clusters; model polymers; and adsorbates on metals, respectively, the use slightly smaller basis sets and geometry optimized by a semiempirical molecular orbital method such as Austin Model I, without sacrificing accuracy should be aimed for. In this paper, we report the results of our study on the effects of using such poorer geometry and poorer basis sets. (C) 2000 Elsevier Science B.V. All rights reserved.},
keywords = {AFFINITIES, APPROXIMATION, ATOMS, core-electron binding energies, DFT, ESCA, ethyl perfluoroacetate, GAS-PHASE, ISOMERS, MOLECULES, SPECTRA, XPS},
isbn = {0368-2048},
url = {://000084744100001},
author = {Chong, D. P. and Bureau, C.}
}
@article {4831,
title = {Computational study of vertical ionization potentials using density functional theory and Green{\textquoteright}s function methods},
journal = {Journal of the Chinese Chemical Society},
volume = {47},
number = {1},
year = {2000},
note = {ISI Document Delivery No.: 295BRTimes Cited: 6Cited Reference Count: 44},
month = {Feb},
pages = {141-147},
type = {Article},
abstract = {Over one hundred vertical ionization potentials (VIPs) were computed using density functional theory (DFT) and Green{\textquoteright}s function (GF) based methods. The DFT approaches include the unrestricted transition state (uTS) and unrestricted diffuse ionization (uDI) approximations using the Becke88-Perdew86 exchange-correlation functional. Green{\textquoteright}s function methods include the outer-valence GF (OVGF) approach, the parametrized GF2 (pGF2), and the parametrized GF2 times screened interaction (pGW2) approximations. DFT computations of IPs using the uTS approximation was found to be nearly as accurate as those predicted using the elaborate OVGF method. The much more computationally efficient uDI approximation provides predictions of moderate accuracy and is recommended for computing IPs for larger molecules. We have observed that the average absolute deviations from a uDI calculation using poorer basis set (DZVP) and poorer geometry (AM1 optimization) is only slightly larger.},
keywords = {ALGORITHM, APPROXIMATION, density functional theory, ENERGIES, Green{\textquoteright}s function, MOLECULES, PHOTOELECTRON-SPECTRA, POTENTIALS, SPECTROSCOPY, vertical ionization},
isbn = {0009-4536},
url = {://000085946500016},
author = {Hu, C. H. and Chong, D. P.}
}
@article {4769,
title = {Density functional calculation of core-electron binding energies of isomers of C3H6O2 and C3H5NO},
journal = {International Journal of Quantum Chemistry},
volume = {76},
number = {1},
year = {2000},
note = {ISI Document Delivery No.: 262BNTimes Cited: 4Cited Reference Count: 25},
month = {Jan},
pages = {44-50},
type = {Article},
abstract = {The core-electron binding energies of six isomers of C3H6O2 and four isomers of C3H5NO were calculated by a DFT/uGTS/scaled-pVTZ approach. An average absolute deviation from experiment of 0.15 eV was found for 14 C, N, and O Is energies. The results confirm the distinctive nature of the X-ray photoelectron spectra (XPS) of isomers and support the use of electron spectroscopy complemented by accurate theoretical predictions as a tool for chemical analysis. (C) 2000 John Wiley \& Sons, Inc.},
keywords = {APPROXIMATION, ATOMS, core-electron binding energies, DFT, ISOMERS, MOLECULES, ZETA BASIS-SET},
isbn = {0020-7608},
url = {://000084046000004},
author = {Chong, D. P. and Cavigliasso, G.}
}
@article {4895,
title = {Forces between like-charged walls in an electrolyte solution: A comparison of McMillan-Mayer results for several models},
journal = {Journal of Chemical Physics},
volume = {113},
number = {7},
year = {2000},
note = {ISI Document Delivery No.: 344XYTimes Cited: 8Cited Reference Count: 28},
month = {Aug},
pages = {2851-2855},
type = {Article},
abstract = {The interaction of like-charged walls immersed in aqueous solutions with monovalent counterions is investigated at the McMillan-Mayer (MM) level of description. The net pressure acting between the walls is obtained by applying the anisotropic hypernetted-chain theory. The MM approach requires solvent-averaged ion-ion potentials of mean force as input. Results based on "realistic" models for Na+ and Cl- in water are available in the literature and these are used in the present calculations. The wall-wall interactions obtained can differ dramatically from the primitive model (dielectric continuum solvent) case. For some models attractive wall-wall forces are observed at small separations. The MM theory is found to be rather sensitive to details of the counterion-counterion potential of mean force, and different models for the same counterion can give qualitatively different results. At present it is difficult to evaluate the relative accuracy of the different models that have been proposed. However, the results presented here give at least an idea of the interesting possibilities that lie in the physically realistic range. (C) 2000 American Institute of Physics. [S0021-9606(00)50331-6].},
keywords = {APPROXIMATION, DOUBLE-LAYER, FORCE, HARD-SPHERES, IMAGE INTERACTIONS, INHOMOGENEOUS COULOMB FLUIDS, MEAN, MOLECULAR-DYNAMICS, PLANAR SURFACES, SODIUM-CHLORIDE, WATER},
isbn = {0021-9606},
url = {://000088787400034},
author = {Otto, F. and Patey, G. N.}
}
@article {4932,
title = {Theoretical X-ray photoelectron and emission spectra of C-, N-, and O-containing polymers by density-functional theory calculations using model molecules},
journal = {Polymer Journal},
volume = {32},
number = {12},
year = {2000},
note = {ISI Document Delivery No.: 402CYTimes Cited: 4Cited Reference Count: 39},
pages = {1030-1037},
type = {Article},
abstract = {The X-Ray photoelectron and emission spectra (XPS, XES) of C-, N-, and O-containing polymers [polyvinyl alcohol (PVA), polyethylene oxide (PEO), and dianhydride-4,4{\textquoteright}-oxydianiline (PMDA-ODA)] were simulated by deMon density-functional theory (DFT) calculations using the model molecules. The theoretical valence photoelectron and C, N, and O K alpha X-Ray emission spectra showed good agreement with some experimental ones. The combined analysis of the valence XPS and C, N, and O K alpha XES enables us to divide the observed valence electronic distribution into the individual contributions for p sigma-, p pi- and non-bonding MOs of the polymers.},
keywords = {ALCOHOL), APPROXIMATION, C1S SPECTRA, ELECTRON BINDING-ENERGIES, electronic state, FILMS, MO METHOD, OLIGOMERS, PEO, PMDA-ODA), POLYIMIDE, polymer (PVA, SPECTROSCOPY, XES and XPS, XPS},
isbn = {0032-3896},
url = {://000166969500006},
author = {Shimada, S. and Ida, T. and Endo, K. and Suhara, M. and Kurmaev, E. Z. and Chong, D. P.}
}
@article {4502,
title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. VI: Extension to boron-containing molecules},
journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
volume = {77},
number = {1},
year = {1999},
note = {ISI Document Delivery No.: 185AQTimes Cited: 10Cited Reference Count: 25},
month = {Jan},
pages = {24-27},
type = {Article},
abstract = {Our procedure for calculating core-electron binding energies (CEBEs), based on the unrestricted generalized transition state model using B88/P86 functional, was extended to boron-containing molecules. Both unsealed (cc-pVTZ, cc-pVQZ, cc-pV5Z) and scaled (scaled-pVTZ and scaled-pVQZ) basis sets were used. The average absolute deviation from experiment for boron CEBEs with the scaled-pVTZ basis set was found to be 0.24 eV, compared to 0.23 eV for the much larger cc-pV5Z basis set.},
keywords = {APPROXIMATION, ATOMS, BORON, core-electron binding energies, DFT, GAUSSIAN-BASIS SETS, ISOMERS},
isbn = {0008-4042},
url = {://000079646300004},
author = {Cavigliasso, G. and Chong, D. P.}
}
@article {4501,
title = {Accurate density-functional calculation of core-electron binding energies by a total-energy difference approach},
journal = {Journal of Chemical Physics},
volume = {111},
number = {21},
year = {1999},
note = {ISI Document Delivery No.: 255TCTimes Cited: 34Cited Reference Count: 52},
month = {Dec},
pages = {9485-9492},
type = {Article},
abstract = {A procedure for calculating core-electron binding energies (CEBEs), based on a total-energy difference approach within Kohn-Sham density functional theory, was investigated. Ten functional combinations and several basis sets (including unscaled, scaled, and core-valence correlated functions) were studied using a database of reliable observed CEBEs. The functionals designed by Perdew and Wang (1986 exchange and 1991 correlation) were found to give the best performance with an average absolute deviation from experiment of 0.15 eV. The scaled basis sets did not perform satisfactorily, but it was found that the core-valence correlated cc-pCVTZ basis functions were an excellent alternative to the cc-pV5Z set as they provided equally accurate results and could be applied to larger molecules. (C) 1999 American Institute of Physics. [S0021-9606(99)30742-X].},
keywords = {APPROXIMATION, CALCULATIONS, CORRELATED MOLECULAR, EXCHANGE-ENERGY, GAS, GAUSSIAN-BASIS SETS, METHANE, MODEL MOLECULES, POLYACRYLONITRILE, RAY PHOTOELECTRON-SPECTRA, ZETA BASIS-SET},
isbn = {0021-9606},
url = {://000083685400006},
author = {Cavigliasso, G. and Chong, D. P.}
}
@article {4678,
title = {Density-functional calculations of molecular electron affinities},
journal = {Journal of the Brazilian Chemical Society},
volume = {10},
number = {5},
year = {1999},
note = {ISI Document Delivery No.: 261MCTimes Cited: 8Cited Reference Count: 25},
month = {Sep-Oct},
pages = {354-358},
type = {Article},
abstract = {Electron affinities of twelve small molecules were calculated by density functional theory using two different functionals(B88-P86 and B3LYP) combined with three different basis sets 6-31++G**:; 6-311++G**; aug-cc-pVTZ. Outer valence Green{\textquoteright}s function method is also employed for calculation of electron affinities of the molecules. The two most efficient approaches were found to be the combination of (1)B88-P86 with 6-31++G**;: basis set and (2)B3LYP with 6-31++G**:;: The two approaches were employed to calculate electron affinities of some medium size molecules.},
keywords = {APPROXIMATION, ATOMS, BASIS-SETS, density functional theory, ENERGY, EXCHANGE, GAS, molecular electron affinities, SF4, THERMOCHEMISTRY},
isbn = {0103-5053},
url = {://000084012100003},
author = {Takahata, Y. and Chong, D. P.}
}
@article {4229,
title = {Accurate density functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. IV. Application to isomers of C3H6O, C3H3NO, and C6H6},
journal = {Journal of Chemical Physics},
volume = {108},
number = {21},
year = {1998},
note = {ISI Document Delivery No.: 108FRTimes Cited: 21Cited Reference Count: 62},
month = {Jun},
pages = {8950-8956},
type = {Article},
abstract = {The unrestricted generalized transition-state model using a gradient-corrected density functional was shown in previous papers to be a reliable procedure for calculating core-electron binding energies. Relativistic corrections were estimated. Recently, a more efficient basis was proposed and tested. The results indicated that the new scaled polarized valence triple-zeta basis performs as well as the much larger cc-pV5Z basis set. This procedure is followed in the present study of the known isomers of C3H6O, C3H3NO, and C6H6. The results demonstrate that x-ray photoelectron spectroscopy, complemented by accurate theoretical calculations, can indeed be used to help chemical analysis. (C) 1998 American Institute of Physics. [S0021-9606(98)00721-1]},
keywords = {APPROXIMATION, ATOMS, ELECTRONEGATIVITY, ESCA, GAS, MICROWAVE-SPECTRUM, MOLECULES, PHOTOELECTRON-SPECTROSCOPY, PROTON AFFINITY, STATES},
isbn = {0021-9606},
url = {://000075255900021},
author = {Chong, D. P. and Hu, C. H.}
}
@article {4217,
title = {Accurate density functional calculations of core XPS spectra: simulating chemisorption and intermolecular effects on real systems?},
journal = {Journal of Electron Spectroscopy and Related Phenomena},
volume = {88},
year = {1998},
note = {ISI Document Delivery No.: ZK716Times Cited: 4Cited Reference Count: 297th International Conference on Electron SpectroscopySEP 08-12, 1997CHIBA, JAPAN},
month = {Mar},
pages = {657-663},
type = {Proceedings Paper},
abstract = {We present recent methods based on the density functional theory of electronic structures in which computed CEBEs are in remarkable agreement with experiment, with average absolute deviations from experiment of the order of 0.2-0.3 eV. These procedures take advantage of the speed and CPU time scaling of DFT as a function of system size: they are computationally tractable, even for surprisingly large systems such as condensed phases or molecules chemisorbed on metallic surfaces. Two examples are examined herein to illustrate this point. (C) 1998 Elsevier Science B.V.},
keywords = {APPROXIMATION, BASIS-SET, CHEMICAL-SHIFTS, ELECTRON BINDING-ENERGIES, GAS},
isbn = {0368-2048},
url = {://000073354200111},
author = {Bureau, C. and Chong, D. P.}
}
@article {4318,
title = {Analysis of X-ray photoelectron spectra of silicon-based polymers by deMon density functional calculations using model molecules},
journal = {Polymer Journal},
volume = {30},
number = {2},
year = {1998},
note = {ISI Document Delivery No.: ZD180Times Cited: 15Cited Reference Count: 40},
pages = {142-148},
type = {Article},
abstract = {The X-ray photoelectron spectra (XPS) of seven silicon-based polymers[ (-Si(CH3)(2)-)(n) (PDMS), (-Si(C6H5)(CH3)-)(n) (PMPS), (-Si(n-C6H13)(2)-)(n) (PDHS), (-Si(CH3)(2)-O-)(n) (PDMSO), (-Si(C6H5)(CH3)-O)(n) (PMPSO), (-Si(CH3)(C6H5)-CH2-)(n) (PMPSM), and (-Si(C6H5)(2)-CH2-)(n) (PDPSM)] in XPS were analyzed by deMon density-functional calculations using model molecules. Calculated Al-K-infinity valence photoelectron spectra were obtained using Gaussian lineshape functions of an approximate linewidth (0.10I(k)): I-k=I-k-WD, as in previous works. The vertical ionization potential I-k was calculated by restricted diffuse ionization (rDI) model. The theoretical spectra showed good agreement with the observed spectra of the polymers between 0-40eV. The core-electron binding energies (CEBEs) of Cls, Ols and Si2p of the model molecules were calculated by unrestricted generalized-state (uGTS) models. The difference between calculated and the observed CEBEs for Cls reflected WDs of the polymers.},
keywords = {APPROXIMATION, BEHAVIOR, DENSITY-FUNCTIONAL CALCULATION, ELECTRON BINDING-ENERGIES, electronic state, Fermi level, LOCAL-DENSITY, POLY(METHYLPHENYL)SILANE, POLYSILANE, silicon-based polymer, X-ray photoelectron spectra},
isbn = {0032-3896},
url = {://000072659400013},
author = {Kuroki, S. and Endo, K. and Maeda, S. and Chong, D. P. and Duffy, P.}
}
@article {4230,
title = {Density-functional calculation of the inner-shell spectra for two stable enol tautomers: acetylacetone and malonaldehyde},
journal = {Journal of Electron Spectroscopy and Related Phenomena},
volume = {94},
number = {1-2},
year = {1998},
note = {ISI Document Delivery No.: 100GBTimes Cited: 10Cited Reference Count: 25},
month = {Jun},
pages = {181-185},
type = {Article},
abstract = {In this paper we report results from our theoretical studies on two P-diketones which exist as stable enol tautomers: acetylacetone and malonaldehyde. We found that density functional theory (DFT) with Becke{\textquoteright}s exchange functional and Perdew{\textquoteright}s correlation functional can accurately predict the core-electron binding energies (CEBEs) of both molecules. The oxygen 1s {\textendash}> pi* inner-shell excitation spectra (ISES) of both tautomers have also been studied using our DFT procedure. The CEBEs for the corresponding carbons and oxygens of the C=O and C-OH groups of malonaldehyde are larger than those of acetylacetone, The first term values corresponding to a core-hole on the carbonyl oxygen were found to be larger than those with a core-hole on the enol oxygen. The observation indicates that the effect of a core-hole in the proximity of pi*: orbital has a stronger effect on increasing the electron affinity of the core-ionized cation. (C) 1998 Elsevier Science B.V. All rights reserved.},
keywords = {APPROXIMATION, ATOMS, core electron binding energies, density, ELECTRON BINDING-ENERGIES, enols of acetylacetone and malonaldehyde, EXCHANGE, functional theory, HYDROGEN, INNER-SHELL EXCITATION, SPECTROSCOPY},
isbn = {0368-2048},
url = {://000074806800018},
author = {Chong, D. P. and Hu, C. H.}
}
@article {3917,
title = {Accurate density functional calculation of core electron binding energies .5. Application to nitriles. Model molecules for polyacrylonitrile revisited},
journal = {Journal of Electron Spectroscopy and Related Phenomena},
volume = {83},
number = {2-3},
year = {1997},
note = {ISI Document Delivery No.: XC597Times Cited: 24Cited Reference Count: 30},
month = {Feb},
pages = {227-234},
type = {Article},
abstract = {A recent procedure for computing accurate core electron binding energies (CEBEs) via density functional theory (DFT) is applied to acetonitrile, propionitrile, 2-cyanopropane, acrylonitrile, methacrylonitrile and the 2-methylglutaronitrile conformer of lowest energy, The first three systems have been studied in the past as model compounds to interpret the XPS spectrum of polyacrylonitrile (PAN) using post-Hartree-Fock finite-difference calculations, in order to solve a controversy in the assignment of chemically shifted atoms in the C 1s region, This assignment is revisited with the unrestricted generalized transition-state model and a combined functional of Becke{\textquoteright}s 1988 exchange with Perdew{\textquoteright}s 1986 correlation. Using Dunning{\textquoteright}s correlation-consistent polarized valence triple zeta basis sets with scaling improvements, we obtain predicted CEBEs for gasphase acetonitrile, propionitrile and acrylonitrile in remarkable agreement with experiment (average absolute deviation 0.09 eV). The CEBEs of these systems confirm the overall trends of the previous attributions of their respective gas-phase XPS spectrum, except in the case of propionitrile. These results, as well as those on 2-cyanopropane, methacrylonitrile and 2-methylglutaronitrile, bring some additional information on the extrapolation of the results to the assignment of the C 1s contributions of polyacrylonitrile. (C) 1997 Elsevier Science B.V.},
keywords = {APPROXIMATION, BASIS-SETS, computation, CORE LEVELS, density, functional theory, GAS-PHASE, NITRILES, POLYACRYLONITRILE, SPECTROSCOPY, X-ray photoelectron spectroscopy, XPS},
isbn = {0368-2048},
url = {://A1997XC59700014},
author = {Bureau, C. and Chong, D. P. and Lecayon, G. and Delhalle, J.}
}
@article {4110,
title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set .2. Confirmation with a total of seventy-six cases},
journal = {Chemical Physics},
volume = {216},
number = {1-2},
year = {1997},
note = {ISI Document Delivery No.: WM955Times Cited: 15Cited Reference Count: 17},
month = {Mar},
pages = {91-98},
type = {Article},
abstract = {Further calculations were performed to confirm that the scaling procedure in the calculation of core-electron binding energies proposed by Chong et al. [1] performs well for larger molecules. The procedure was tested on fifty-two new test cases including molecules involving elements from the third period such as SF4 and ClF3. In all cases the scaled pVTZ basis performs almost as well as the much larger cc-pVSZ. The average absolute deviation between the results from the scaled pVTZ and estimated complete basis set limit is 0.07 eV. (C) 1997 Elsevier Science B.V.},
keywords = {APPROXIMATION, ATOMS},
isbn = {0301-0104},
url = {://A1997WM95500007},
author = {Pulfer, M. and Hu, C. H. and Chong, D. P.}
}
@article {3998,
title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set .3. Extension to open-shell molecules},
journal = {Chemical Physics},
volume = {216},
number = {1-2},
year = {1997},
note = {ISI Document Delivery No.: WM955Times Cited: 9Cited Reference Count: 22},
month = {Mar},
pages = {99-104},
type = {Article},
abstract = {Density functional theory and the unrestricted generalized transition state (uGTS) model were applied to study the core-electron binding energies (CEBEs) of open-shell molecules. Basis set scaling based on Clementi and Raimondi{\textquoteright}s rules for atomic screening was used along with the cc-pVTZ basis set. The scaled pVTZ basis set is almost as good as the cc-pV5Z and complete basis set limit in predicting CEBEs. For small molecules (O-2, NO, NF2 and NO2) the average absolute deviation (aad) of our prediction (scaled pVTZ) is only 0.29 eV. For the larger molecule (CF3)(2)NO the aad is 0.56 eV, compared with experimental uncertainty of 0.5 eV. Theoretical predicted multiplet splittings for the small molecules agree quite well with experiment: the average deviation is -0.33 eV. For (CF3)(2)NO the calculated multiplet splittings are much smaller than the experimental ones. We also predict the CEBEs of PO, SN and SO, which have not been observed experimentally. (C) 1997 Elsevier Science B.V.},
keywords = {APPROXIMATION},
isbn = {0301-0104},
url = {://A1997WM95500008},
author = {Hu, C. H. and Chong, D. P.}
}
@article {3915,
title = {Density functional calculations of core-electron binding energies of amines. Application to (CH3)(3)N-Ni and (CH3)(4)N+-Ni},
journal = {Chemical Physics Letters},
volume = {264},
number = {1-2},
year = {1997},
note = {ISI Document Delivery No.: WC716Times Cited: 29Cited Reference Count: 20},
month = {Jan},
pages = {186-192},
type = {Article},
abstract = {A procedure for computing accurate core-electron binding energies via density functional theory is applied to ten molecular systems containing amine and ammonium groups. The procedure uses the unrestricted generalized transition-state model. The method is used on model systems in which amine and ammonium groups interact with a hydroxide or chloride ion, as well as with a nickel atom. The results are used to shed some light on the interpretation of some characteristics of the XPS spectra of pre-electrolysed nickel surfaces used in electropolymerization reactions.},
keywords = {ACRYLONITRILE, APPROXIMATION, BASIS-SETS, FILMS, MOLECULES, NICKEL, POTENTIALS, SURFACES},
isbn = {0009-2614},
url = {://A1997WC71600029},
author = {Bureau, C. and Chong, D. P.}
}
@article {4032,
title = {Evidencing intermolecular effects with core-level photoelectron spectroscopy via the accurate density functional calculation of core-electron binding energies on model systems: gamma-APS as a test},
journal = {Journal of Physical Chemistry B},
volume = {101},
number = {49},
year = {1997},
note = {ISI Document Delivery No.: YK291Times Cited: 17Cited Reference Count: 32},
month = {Dec},
pages = {10254-10261},
type = {Article},
abstract = {gamma-Aminopropyltrihydroxysilane (gamma-APS) is a molecule which is used as an adhesion promoter in microelectronics, for the coating of oxidized silicon wafers with polyimide films. The Si/gamma-APS interface has been studied recently using X-ray photoelectron spectroscopy, and evidenced a need for reference spectra of both gamma-APS and its thermal byproducts: as gamma-APS oligomerizes readily upon warming, no gas phase, reference, or XPS spectrum of this compound can be obtained experimentally. Thus, spectral features emerging from Si/gamma-APS interactions are difficult to separate from structural fingerprints of gamma-APS alone, This phenomenon further hinders the follow up by XPS of structural modifications the molecule undergoes upon thermal treatments. A recent procedure of computing very accurate core-electron binding energies (CEBEs) via density functional theory (DFT) is used as a guide to propose a pseudo reference spectrum. The computed CEBEs of the various core levels of the isolated. molecule are found in excellent agreement with the experimental XPS spectra recorded upon spin coating the compound on a silicon wafer at room temperature, with an average absolute deviation (aad) for C Is, Id Is, and O Is levels of only 0,13 eV, i.e., of the order of experimental resolution. The same procedure is then conducted on isolated ionic structures presumably formed when thick gamma-APS layers have undergone thermal treatment in a H2O/CO2 atmosphere, A very bad agreement is found between theory and experiment on these isolated ions, with aad{\textquoteright}s as large as 4.91 V. Upon actually computing the CEBEs on larger molecular models in which (i) ions are paired and then in which (ii) ion pairs are further solvated by one up to four water molecules, the aad reduces to 0,31 eV. We suggest, on the instance of gamma-APS, that (i) the accurate calculation of CEBEs has now come to be a tractable and reliable alternative as a hand for spectrum decomposition when gas-phase reference XPS spectra are not available for calibration and that (ii) the availability of an accurate and tractable theoretical procedure to compute CEBEs, compatible with experimental precision, enables XPS to give some information on intermolecular effects, although this spectroscopy involves core ionizations.},
keywords = {ADHESION, APPROXIMATION, BASIS-SETS, HYDROGEN},
isbn = {1089-5647},
url = {://A1997YK29100017},
author = {Kranias, S. and Bureau, C. and Chong, D. P. and Brenner, V. and George, I. and Viel, P. and Lecayon, G.}
}
@article {3632,
title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. Twelve test cases and application to three C2H4O2 isomers},
journal = {Chemical Physics Letters},
volume = {249},
number = {5-6},
year = {1996},
note = {ISI Document Delivery No.: TW650Times Cited: 43Cited Reference Count: 19},
month = {Feb},
pages = {491-495},
type = {Article},
abstract = {A scaling procedure based on Clementi and Raimondi{\textquoteright}s rules for atomic screening was proposed for atomic orbital basis sets in the unrestricted generalized transition state (uGTS) model of density functional calculation of core-electron binding energies (CEBEs). The exchange-correlation potential is based on a combined functional of Becke{\textquoteright}s exchange (B88) and Perdew{\textquoteright}s correlation (P86). This proposal was tested on CEBEs of twelve small molecules, including F-2, N-2 and H2O, and applied to the computation of CEBEs of three isomers of C2H4O2: acetic acid (CH3COOH), methyl formate (HCOO-CH3), and glycolic aldehyde (CH2OHCHO). In all cases, the new scaled pVTZ basis performs almost as well as the much larger cc-pV5Z and the average absolute difference between the results from the scaled pVTZ and estimated complete basis set limits is O.04 eV.},
keywords = {APPROXIMATION, ATOMS, BORON, NEON, OPTIMIZATION},
isbn = {0009-2614},
url = {://A1996TW65000029},
author = {Chong, D. P. and Hu, C. H. and Duffy, P.}
}
@article {3659,
title = {Analysis of X-ray photoelectron spectra of eight polymers by deMon density-functional calculations using the model oligomers},
journal = {Journal of Physical Chemistry},
volume = {100},
number = {50},
year = {1996},
note = {ISI Document Delivery No.: VX875Times Cited: 29Cited Reference Count: 57},
month = {Dec},
pages = {19455-19460},
type = {Article},
abstract = {The X-ray photoelectron spectra of eight polymers [(CH2CH2)(n), (CH2CH2NH)(n), (CH2O)(n), (CH2CH2S)(n), (CH(2)CHX)(n), and (CH(2)CX(2))(n) (X = F, Cl)] were analyzed by the deMon density-functional method using the model oligomers. Calculated AIK a valence photoelectron spectra were obtained using Gaussian line shape functions of an approximate Line width (0.10I(k)), where I-k = I-k{\textquoteright} - WD, I-k{\textquoteright} is the vertical ionization potential of each MO, and WD is a shift to account for sample work function, polarization energy, and other effects. The theoretical spectra showed good agreement with the experimental spectra of the polymers between 0 and 40 eV. The core-electron binding energies (CEBEs) of C1s, N1s, O1s, F1s, S2p, and Cl2p of the model oligomers were calculated by unrestricted generalized transition-state models. The difference between the calculated and the experimental CEBEs reflects the trend in WDs of the polymers.},
keywords = {APPROXIMATION, CORE, ELECTRON BINDING-ENERGIES, LOCAL-DENSITY, MOLECULES, POLY(METHYL METHACRYLATE), POLY(VINYL ALCOHOL), SEMIEMPIRICAL MO, theory, VALENCE ENERGY-LEVELS, XPS SPECTRA},
isbn = {0022-3654},
url = {://A1996VX87500039},
author = {Endo, K. and Kaneda, Y. and Okada, H. and Chong, D. P. and Duffy, P.}
}
@article {3698,
title = {Density functional calculation of core-electron binding energies of transition metal carbonyl and nitrosyl complexes},
journal = {Chemical Physics Letters},
volume = {262},
number = {6},
year = {1996},
note = {ISI Document Delivery No.: VV284Times Cited: 15Cited Reference Count: 20},
month = {Nov},
pages = {733-736},
type = {Article},
abstract = {Our recent procedure of the unrestricted generalized transition state (uGTS) model for density functional calculations of core-electron binding energies has been applied to seven carbonyl and nitrosyl inorganic complexes: Fe(CO)(5), Ni(CO)(4), Mn(CO)(4)NO, Co(CO)(3)NO, Fe(CO)(2)(NO)(2), Mn(NO)(3)CO and Cr(NO)(4). The exchange-correlation potential is based on a combined functional of Becke{\textquoteright}s exchange (B88) and Perdew{\textquoteright}s correlation (P86). The cc-pVTZ basis set was used for the calculation of neutral molecules, while for the partial cation created in the uGTS approach we scaled the cc-pVTZ basis set using a procedure based on Clementi and Raimondi{\textquoteright}s rules for atomic screening. The average absolute deviation of the calculated core-electron binding energy from experiment is 0.28 eV.},
keywords = {APPROXIMATION, BASIS-SETS},
isbn = {0009-2614},
url = {://A1996VV28400010},
author = {Hu, C. H. and Chong, D. P.}
}
@article {3631,
title = {Density functional calculation of core-electron binding energies of glycine conformers},
journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
volume = {74},
number = {6},
year = {1996},
note = {ISI Document Delivery No.: VA966Times Cited: 19Cited Reference Count: 23},
month = {Jun},
pages = {1005-1007},
type = {Article},
abstract = {Our recent procedure of computing accurate core-electron binding energies (CEBEs) with density-functional theory is applied to glycine conformers in this work. The procedure uses the unrestricted generalized transition-state model and a combined functional of Becke{\textquoteright}s 1988 exchange with Perdew{\textquoteright}s 1986 correlation. When a large basis set such as Dunning{\textquoteright}s correlation-consistent polarized valence quadruple zeta set is used, the average absolute deviation from experiment for the CEBEs of the most stable conformer of glycine is only 0.2 eV, compared with 18 eV for Koopmans{\textquoteright} theorem.},
keywords = {APPROXIMATION, BASIS-SETS, core-electron binding energies, DENSITY-FUNCTIONAL THEORY, GAS, GLYCINE, HAM-3, SEMIEMPIRICAL MO THEORY},
isbn = {0008-4042},
url = {://A1996VA96600029},
author = {Chong, D. P.}
}
@article {3697,
title = {Density functional computations for inner-shell excitation spectroscopy},
journal = {Chemical Physics Letters},
volume = {262},
number = {6},
year = {1996},
note = {ISI Document Delivery No.: VV284Times Cited: 28Cited Reference Count: 29},
month = {Nov},
pages = {729-732},
type = {Article},
abstract = {The 1s {\textendash}> pi* inner-shell excitation spectra of seven molecules have been studied using density functional theory along with the unrestricted generalized transition state (uGTS) approach. The exchange-correlation potential is based on a combined functional of Becke{\textquoteright}s exchange (B88) and Perdew{\textquoteright}s correlation (P86). A scaling procedure based on Clementi and Raimondi{\textquoteright}s rules for atomic screening is applied to the cc-pVTZ basis set of atoms where a partial core-hole is created in the uGTS calculations. The average absolute deviation between our predicted 1s {\textendash}> pi* excitation energies and experimental values is only 0.16 eV. Singlet-tripler splittings of C 1s {\textendash}> pi* transitions of CO, C2H2, C2H4, and C6H6 also agree with experimental observations. The average absolute deviation of our predicted core-electron binding energies and term values is 0.23 and 0.29 eV, respectively.},
keywords = {APPROXIMATION, ATOMS, CORE, ELECTRON BINDING-ENERGIES, GAS, MODEL, MOLECULES, SPECTRA, VALENCE-SHELL},
isbn = {0009-2614},
url = {://A1996VV28400009},
author = {Hu, C. H. and Chong, D. P.}
}
@article {3276,
title = {ACCURATE CALCULATION OF CORE-ELECTRON BINDING-ENERGIES BY THE DENSITY-FUNCTIONAL METHOD},
journal = {Chemical Physics Letters},
volume = {232},
number = {5-6},
year = {1995},
note = {ISI Document Delivery No.: QE867Times Cited: 67Cited Reference Count: 26},
month = {Jan},
pages = {486-490},
type = {Article},
abstract = {Using a basis set of atomic natural orbitals of valence triple-zeta plus double polarization quality, the core-electron binding energies (CEBEs) of HF, H2O, N-2 and CO were computed by the deMon density-functional program with a combined functional of Becke{\textquoteright}s exchange (B88) with Perdew{\textquoteright}s correlation (P86). Of four different versions of the transition-state method tested, the unrestricted generalized transition-state (uGTS) model showed most promise. Two other functionals were tested but found to be inferior to the B88/P86 combination. The molecules HCN, CO2 and H2CO were added in the comparative study of basis set convergence. The best procedure found (the uGTS model using B88/P86 functional with Dunning{\textquoteright}s cc-pV5Z basis set) was applied to other molecules. The average deviation from experiment for 20 computed CEBEs is 0.23 eV.},
keywords = {APPROXIMATION, ATOMS, BASIS-SETS, EXCHANGE-ENERGY},
isbn = {0009-2614},
url = {://A1995QE86700011},
author = {Chong, D. P.}
}
@article {3274,
title = {DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES OF C, N, O, AND F},
journal = {Journal of Chemical Physics},
volume = {103},
number = {5},
year = {1995},
note = {ISI Document Delivery No.: RL767Times Cited: 78Cited Reference Count: 39},
month = {Aug},
pages = {1842-1845},
type = {Article},
abstract = {The unrestricted generalized transition-state model using B88/P86 functional with Dunning{\textquoteright}s cc-pV5Z basis set, found to be an excellent method of calculating core-electron binding energies (CEBEs), was further applied to many more molecules, some of which contain atoms from the third period. Estimation of relativistic corrections has also been refined. The average absolute deviation of over 50 calculated CEBEs from experiment is 0.30 eV before inclusion of approximate relativistic corrections (C-rel), and 0.23 eV after adding C-rel. Those molecules with observed CEBEs served to confirm our procedure, whereas the other cases provided our prediction of CEBEs. (C) 1995 American Institute of Physics.},
keywords = {APPROXIMATION, BASIS-SETS, DIPOLE-MOMENTS, EXCHANGE, GASEOUS ATOMS, HARTREE-FOCK, HYPERPOLARIZABILITIES, LOCAL-DENSITY, MOLECULES, POLARIZABILITIES},
isbn = {0021-9606},
url = {://A1995RL76700013},
author = {Chong, D. P.}
}
@article {3281,
title = {DENSITY-FUNCTIONAL CALCULATIONS OF FERMI CONTACT HYPERFINE COUPLING PARAMETERS},
journal = {Chemical Physics Letters},
volume = {234},
number = {4-6},
year = {1995},
note = {ISI Document Delivery No.: QK799Times Cited: 29Cited Reference Count: 31},
month = {Mar},
pages = {405-412},
type = {Article},
abstract = {Fermi contact parameters are calculated with a range of one-particle basis sets and functionals. The parameters are determined at all nuclei in the following eleven radicals: C2H3, C2H2F, CH, NH+, NH, OH+, OH, FH, FF-, CN, NO2. Results show that using Becke{\textquoteright}s new three-parameter exchange functional leads to improved agreement with experiment.},
keywords = {ACCURATE, APPROXIMATION, CORRELATED MOLECULAR CALCULATIONS, DOUBLE-RESONANCE, EXCHANGE-ENERGY, GAUSSIAN-BASIS SETS, MAGNETIC-RESONANCE SPECTRUM, optical, SPECTROSCOPY, TRANSITION},
isbn = {0009-2614},
url = {://A1995QK79900022},
author = {Cohen, M. J. and Chong, D. P.}
}
@article {3108,
title = {COMPARISON OF MOLECULAR-ENERGY PREDICTIONS FOR THE NEUTRAL AND IONIC (C, H-N, O N=0-4) SYSTEM BY AB-INITIO GAUSSIAN-2 AND DENSITY-FUNCTIONAL METHODS},
journal = {Chemical Physics},
volume = {179},
number = {3},
year = {1994},
note = {ISI Document Delivery No.: MV915Times Cited: 13Cited Reference Count: 42},
month = {Feb},
pages = {365-375},
type = {Article},
abstract = {{The ionization energies (IEs), electron affinities (EAs), total atomization energies (Sigma D-0), and bond dissociation energies at 0 K (BDEs) for the neutral and ionic (C, H-n, O},
keywords = {1ST-ROW, ABINITIO, APPROXIMATION, GAS, RADICAL CATION CH3OH.+, THERMOCHEMISTRY},
isbn = {0301-0104},
url = {://A1994MV91500009},
author = {Ma, N. L. and Li, W. K. and Chong, D. P. and Ng, C. Y.}
}
@article {2988,
title = {{LOCAL-DENSITY STUDIES OF DIATOMIC AB MOLECULES, A},
journal = {Chemical Physics Letters},
volume = {220},
number = {1-2},
year = {1994},
note = {ISI Document Delivery No.: NC824Times Cited: 37Cited Reference Count: 34},
month = {Mar},
pages = {102-108},
type = {Article},
abstract = {The spectroscopic constants and charge distribution for the ground states of 36 diatomic molecules containing C to F and Si to Cl atoms have been studied with the deMon density functional program, using the local density approximation and large basis sets. For each species, we computed the energy and dipole moment at 13 or more internuclear separations R. These energies were fitted to polynomials in R - R(e) by least squares, with the value of R(e) determined by iteration. The extracted coefficients were used to compute spectroscopic constants. The average absolute deviations from experiment were found to be 0.0084 angstrom for R(e), 29 cm-1 for omega(e), 1.11 cm-1 for omega(e)x(e), 0.59 x 10(-3) cm-1 for alpha(e), and 1.4 eV for D0. The net charges from Mulliken population analysis and the dipole moments for the heteronuclear diatomic molecules are discussed in relationship to the electronegativities of the elements. The average absolute difference between mu(upsilon=0)calc and mu(upsilon=0)obs is 0.15 D. Unusual charge distributions were found in CF, NF, OF, CCl, NCl, and OCl.},
keywords = {APPROXIMATION, ELECTRIC-DIPOLE MOMENT, ENERGY, FUNCTIONAL METHODS, intensities, POLARIZABILITIES},
isbn = {0009-2614},
url = {://A1994NC82400018},
author = {Chong, D. P.}
}
@article {2760,
title = {ON THE GENERATION OF ORTHOGONAL POLYNOMIALS USING ASYMPTOTIC METHODS FOR RECURRENCE COEFFICIENTS},
journal = {Journal of Computational Physics},
volume = {104},
number = {1},
year = {1993},
note = {ISI Document Delivery No.: KF519Times Cited: 7Cited Reference Count: 29},
month = {Jan},
pages = {140-149},
type = {Article},
keywords = {APPROXIMATION, DISCRETE-ORDINATE METHOD, equations, EXPANSIONS, EXPONENTIAL WEIGHTS},
isbn = {0021-9991},
url = {://A1993KF51900016},
author = {Clarke, A. S. and Shizgal, B.}
}
@article {2921,
title = {MOLECULAR-SOLVENT MODEL FOR AN ELECTRICAL DOUBLE-LAYER - ASYMMETRIC SOLVENT EFFECTS},
journal = {Journal of Physical Chemistry},
volume = {97},
number = {49},
year = {1993},
note = {ISI Document Delivery No.: ML667Times Cited: 25Cited Reference Count: 36},
month = {Dec},
pages = {12909-12918},
type = {Article},
abstract = {Previous reference hypernetted-chain theoretical results for electrical double layers using a multipolar solvent with tetrahedral geometry are extended here to a more accurate water model having only C2v symmetry. This model exhibits a net polarization at a flat uncharged surface with the positive end of the dipoles inclined into the fluid; the resulting surface potential is compared with both computer simulation and experimental results for the free surface of liquid water. This model also responds differently to positively and negatively charged surfaces, both with and without electrolyte. This leads to an asymmetry in the differential capacitance of the electrical double layer.},
keywords = {APPROXIMATION, AQUEOUS-ELECTROLYTE SOLUTIONS, CHARGED SURFACES, HARD-SPHERES, LIQUID VAPOR INTERFACE, MIXTURES, ORIENTATIONAL STRUCTURE, PROPERTIES, SIMULATION, THERMODYNAMIC, WATER},
isbn = {0022-3654},
url = {://A1993ML66700045},
author = {Torrie, G. M. and Patey, G. N.}
}
@article {7288,
title = {ELECTRON DEGRADATION AND THERMALIZATION IN CH4 GAS},
journal = {Journal of Chemical Physics},
volume = {97},
number = {3},
year = {1992},
note = {ISI Document Delivery No.: JE891Times Cited: 17Cited Reference Count: 44},
month = {Aug},
pages = {2061-2074},
type = {Article},
abstract = {The relaxation to equilibrium of an ensemble of electrons dilutely dispersed in a large excess of CH4 is studied with solutions of the Boltzmann equation. Elastic and vibrationally inelastic collision processes are included in the analysis. The relaxation time for the approach to equilibrium defined for the relaxation of the average electron energy is determined for two different cross section sets. The kinetic theory formalism, based on the Boltzmann equation, is compared with the formalism used in radiation chemistry and physics and based on the Spencer-Fano equation.},
keywords = {APPROXIMATION, equation, INITIAL PRODUCTS, NEUTRAL GASES, SPENCER-FANO, SUBEXCITATION ELECTRONS, SWARMS, TIME-DEPENDENT ASPECTS, TRANSPORT-COEFFICIENTS, VELOCITY DISTRIBUTION FUNCTION, YIELDS},
isbn = {0021-9606},
url = {://A1992JE89100051},
author = {Kowari, K. and Demeio, L. and Shizgal, B.}
}
@article {7109,
title = {COMPARISON OF WKB (WENTZEL-KRAMERS-BRILLOUIN) AND SWKB SOLUTIONS OF FOKKER-PLANCK EQUATIONS WITH EXACT RESULTS - APPLICATION TO ELECTRON THERMALIZATION},
journal = {Canadian Journal of Physics},
volume = {69},
number = {6},
year = {1991},
note = {ISI Document Delivery No.: FZ294Times Cited: 5Cited Reference Count: 41},
month = {Jun},
pages = {712-719},
type = {Article},
abstract = {A comparison of WKB (Wentzel-Kramers-Brillouin) and SWKB eigenfunctions of the Schrodinger equation for potentials in the class encountered in supersymmetric quantum mechanics is presented. The potentials that are studied are those that result from the transformation of a Fokker-Planck eigenvalue problem to a Schrodinger equation. Linear Fokker-Planck equations of the type considered in this paper give the probability distribution function for a large number of physical situations. The time-dependent solutions can be expressed as a sum of exponential terms with each term characterized by an eigenvalue of the Fokker-Planck operator. The specific Fokker-Planck operator considered is the one that describes the thermalization of electrons in the inert gases. The WKB and SWKB semiclassical approximations are compared with exact numerical results. Although the eigenvalues can be very close to the exact values, we find significant departures for the eigenfunctions.},
keywords = {ACTIVATED, APPROXIMATION, DISCRETE-ORDINATE METHOD, EIGENVALUES, INVARIANCE, ISOMERIZATION, NUCLEATION, RARE-GAS MODERATORS, RATE-PROCESSES, SHAPE, SOLVABLE POTENTIALS, SUPERSYMMETRIC QUANTUM-MECHANICS},
isbn = {0008-4204},
url = {://A1991FZ29400011},
author = {Shizgal, B. and Demeio, L.}
}
@article {7130,
title = {THE CRYSTALLIZATION OF ALKALI-HALIDES FROM AQUEOUS-SOLUTION - AN APPLICATION OF DENSITY-FUNCTIONAL THEORY},
journal = {Journal of Chemical Physics},
volume = {95},
number = {1},
year = {1991},
note = {ISI Document Delivery No.: FT847Times Cited: 3Cited Reference Count: 23},
month = {Jul},
pages = {485-493},
type = {Article},
abstract = {Density-functional theory is applied to the problem of salt crystallization from solution and explicit results are given for model aqueous alkali-halide systems. Both direct- and Fourier-space methods of calculation are considered and it is found that only the direct (i.e., r space) method converges sufficiently rapidly to provide reliable results for ionic crystals at 25-degrees-C. It is shown that the density-functional method is capable of predicting crystallization, but that the solid-state parameters and, for some salts, the crystal structures obtained are in poor agreement with experiment or computer simulations. The calculated crystal/solution coexistence concentrations are found to be extremely sensitive to the short-range part of the interionic pair potentials. This is consistent with earlier observations that the activity coefficients of model aqueous alkali-halide solutions are very strongly dependent upon the short-range ion-ion interactions. Therefore, we do not believe that this sensitivity to details of the short-range interionic potentials is an artifact of theoretical approximations, but rather a real effect significantly influencing crystallization.},
keywords = {APPROXIMATION, INVARIANT EXPANSION, MEAN SPHERICAL MODEL, ORNSTEIN-ZERNIKE EQUATION, SIMULATION, SPHERES, TRANSITION, WATER},
isbn = {0021-9606},
url = {://A1991FT84700048},
author = {Ursenbach, C. P. and Patey, G. N.}
}
@article {6958,
title = {INTERACTION FREE-ENERGY BETWEEN PLANAR WALLS IN DENSE FLUIDS - AN ORNSTEIN-ZERNIKE APPROACH WITH RESULTS FOR HARD-SPHERE, LENNARD-JONES, AND DIPOLAR SYSTEMS},
journal = {Physical Review A},
volume = {44},
number = {12},
year = {1991},
note = {ISI Document Delivery No.: GW604Times Cited: 63Cited Reference Count: 43},
month = {Dec},
pages = {8224-8234},
type = {Article},
abstract = {The interaction free energy per unit area between planar walls is given as a convolution of wall-solvent pair-correlation functions. This result, derived from the large radius limit of the macrosphere-solvent Ornstein-Zernike equations, and from the hypernetted-chain closure, provides a statistical-mechanical basis for the Derjaguin approximation, and is both generally applicable and computationally tractable. It is found that the interaction between hard walls in a hard-sphere fluid is oscillatory, and in good agreement with simulations. The van der Waals attraction emerges from asymptotic analyses of Lennard-Jones and dipolar fluids, and the full expression allows calculation of this quantity down to molecular separations. This is demonstrated by numerical results for dipolar fluids.},
keywords = {APPROXIMATION, ELECTRICAL DOUBLE-LAYERS, ELECTROLYTES, equation, HYPERNETTED-CHAIN, INHOMOGENEOUS FLUIDS, INVARIANT EXPANSION, MODEL, MONTE-CARLO, SURFACES},
isbn = {1050-2947},
url = {://A1991GW60400049},
author = {Attard, P. and Berard, D. R. and Ursenbach, C. P. and Patey, G. N.}
}
@article {7122,
title = {MOLECULAR-SOLVENT MODELS OF ELECTRICAL DOUBLE-LAYERS},
journal = {Electrochimica Acta},
volume = {36},
number = {11-12},
year = {1991},
note = {ISI Document Delivery No.: GJ354Times Cited: 1Cited Reference Count: 17INTERDISCIPLINARY CONF ON ELECTRIFIED INTERFACESSEP 16-21, 1990ASILOMAR, CAAMER PHYS SOC, INT SOC ELECTROCHEM, IBM, US DOE, NATL SCI FDN, USN, OFF NAVAL RES},
pages = {1669-1675},
type = {Proceedings Paper},
abstract = {This paper summarizes some recent work directed towards the construction of a wholly molecular theory of the solution side of an electrical double layer using modern liquid state theory. The influence of surface charge on the solvent restructuring near the surface and the consequences of this for the ionic distributions in the double layer are discussed and related to the role of the continuum solvent description embodied in Gouy-Chapman theory.},
keywords = {APPROXIMATION, AQUEOUS-ELECTROLYTE SOLUTIONS, DOUBLE LAYER THEORY, INFINITE DILUTION, MOLECULAR MODELS, STATISTICAL MECHANICS, SURFACE, WATER},
isbn = {0013-4686},
url = {://A1991GJ35400004},
author = {Torrie, G. M. and Patey, G. N.}
}
@article {6980,
title = {QUASI-PARTICLE EQUATION FROM THE CONFIGURATION-INTERACTION (CI) WAVE-FUNCTION METHOD},
journal = {International Journal of Quantum Chemistry},
volume = {40},
number = {2},
year = {1991},
note = {ISI Document Delivery No.: FX545Times Cited: 7Cited Reference Count: 42},
month = {Aug},
pages = {225-242},
type = {Article},
abstract = {The Green-function method is a well-known way to reduce the quantum mechanical problem of n electrons moving in the field of clamped nuclei to the problem of solving a one-electron Schrodinger equation (the quasi-particle equation) involving a pseudopotential (the self-energy). This method is widely used in solid-state, low-energy electron-molecule scattering, ionization, and electron attachment theory, and much work has focused on finding accurate self-energy approximations. Unfortunately, the operator nature of the fundamental quantity (Green function) in the usual quasi-particle equation formalism significantly complicates the derivation of self-energy approximations, in turn significantly complicating applications to inelastic scattering and multiconfigurational bound-state problems. For these problems or wherever the operator approach becomes inconvenient, we propose an alternative quasi-particle equation derived wholely within a configuration interaction wave-function formalism and intended to describe the same phenomenology as does the Green function quasi-particle equation. Our derivation refers specifically to electron removal but is readily generalized to electron attachment and scattering. Although the Green function and wave-function quasi-particle equations are different, we emphasize the parallels by rederiving both equations within the equations-of-motion formalism and then producing a wave-function analog of the Green function two-particle-hole Tamm-Dancoff approximation.},
keywords = {APPROXIMATION, CLOSED-SHELL ATOMS, CORRELATED WAVEFUNCTIONS, ELECTRON PROPAGATOR THEORY, ENERGIES, EXTENSION, IONIZATION-POTENTIALS, KOOPMANS THEOREM, MOLECULES, SCATTERING},
isbn = {0020-7608},
url = {://A1991FX54500005},
author = {Casida, M. E. and Chong, D. P.}
}