@article {2046,
title = {Density functional theory calculation of 2p spectra of SiH4, PH3, H2S, HCl, and Ar},
journal = {International Journal of Quantum Chemistry},
volume = {108},
number = {8},
year = {2008},
note = {ISI Document Delivery No.: 297FSTimes Cited: 0Cited Reference Count: 48Chong, Delano P. Segala, Maximiliano Takahata, Yuji Baerends, E. J.},
month = {Jul},
pages = {1358-1368},
type = {Article},
abstract = {The method developed recently for prediction of Is electron spectra is now extended to the 2p spectra of SiH4, PH3, H2S, HCl, and Ar. The method for X-ray absorption spectra involves the use of Delta E for the excitation and ionization energies, and application of time-dependent density functional theory using the exchange-correlation potential known as statistical average of orbital potentials for the intensities. Additional assumptions and approximations are also made. The best exchange-correlation functional E-xc for the earlier calculation of Delta E in Is spectra of C to Ne (namely Perdew-Wang 1986 exchange, combined with Perdew-Wang 1991 correlation) is no longer used in this work on 2p spectra of Si to Ar. Instead, recently tested Exc good for 2p core-electron binding energies (known as OPTX) for exchange and LYP for correlation, plus scalar zeroth-order regular approximation is adopted here for the Delta E calculations. Our calculated X-ray absorption spectra are generally in good agreement with experiment. Although the predictions for the higher excitations suffer from basis set difficulties, our procedure should be helpful in the interpretation of absorption spectra of 2p electrons of Si to Ar. In addition, we report calculated results for other kinds of electron spectra for SiH4, PH3, H2S, HCl, and Ar, including valence electron ionizations and excitations as well as X-ray emission. (C) 2008 Wiley Periodicals, Inc.},
keywords = {2p spectra, ACCURATE, CORE, DFT, ELECTRON BINDING-ENERGIES, EXCHANGE-CORRELATION POTENTIALS, EXCITATION-ENERGIES, excitations, EXCITED-STATES, GAS, INNER, ionizations, MOLECULES, PHOTOELECTRON-SPECTRA, X-ray absorption spectra, X-ray emission spectra},
isbn = {0020-7608},
url = {://000255603100007},
author = {Chong, D. P. and Segala, M. and Takahata, Y. and Baerends, E. J.}
}
@article {1191,
title = {Ansatz for the evaluation of the relativistic contributions to core ionization energies in complex molecules involving heavy atoms},
journal = {International Journal of Quantum Chemistry},
volume = {104},
number = {4},
year = {2005},
note = {ISI Document Delivery No.: 948JFTimes Cited: 4Cited Reference Count: 468th European Workshop on Quantum Systems in Chemistry and Physics (QSCP 8)AUG 30-SEP 04, 2003Spetses Isl, GREECE},
month = {Sep},
pages = {397-410},
type = {Proceedings Paper},
abstract = {On the basis of numerical, ab initio Delta DF and Delta HF computations of 1s-core, 2s-core, and 2p-core ionization energies of atoms, from Li through Xe, an allometric empirical formula that was proposed for evaluating relativistic corrections (including QED effects) to nonrelativistic values is assessed for homogeneous sets of elements in the periodic table. The two coefficients involved in this formula are precisely determined for 1s-core ionization in the sets of atoms Be-Ne, Mg-Ar, Zn-Kr, and Cd-Xe; 2s-core ionization in the sets of atoms Mg-Ar, Zn-Kr, and Cd-Xe; and 2p-core ionization in the set Mg-Ar. It is shown that the medium relative error on the results obtained using this formula, with respect to those directly computed, decreases from a few percent to a few hundredths of 1\% when the depth of the ionized level increases. This formula could be used to include relativistic (and QED) corrections to results yielded by simpler, nonrelativistic calculations on complex molecules involving heavy atoms. (c) 2005 Wiley Periodicals, Inc.},
keywords = {1S, 2p core ionizations, 2S, allometric fits, and QED, contributions, DENSITY-FUNCTIONAL CALCULATION, ELECTRON BINDING-ENERGIES, HOLE STATES, relativistic, relaxation, SPECTRA, spin-orbit},
isbn = {0020-7608},
url = {://000230711300003},
author = {Maruani, J. and Kuleff, A. I. and Chong, D. P. and Bonnelle, C.}
}
@article {1082,
title = {Density functional calculation of K-shell spectra of small molecules},
journal = {Journal of Electron Spectroscopy and Related Phenomena},
volume = {148},
number = {2},
year = {2005},
note = {ISI Document Delivery No.: 945UITimes Cited: 10Cited Reference Count: 44},
month = {Aug},
pages = {115-121},
type = {Article},
abstract = {Both Delta E-KS and time-dependent density functional theory (TD-DFT) methods, with approximations for the singlet-triplet splitting and for the relativistic corrections, were tested for the calculation of K-shell spectra of Ne, HF, H2O, NH3, CH4, and CO. Results from several exchange-correlation functionals as well as diffuse basis sets were compared with available experimental data. Excellent core excitation and core-electron ionization energies for Ne, HF, H2O, NH3, CH4, and CO can be obtained from Delta E with Perdew-Wang 1986 exchange and Perdew-Wang 1991 correlation functionals; and reasonable intensities for singlet excitations, from TD-DFT with exchange-correlation potential known as statistical average of orbital potentials. The dependence of the quality of Delta E on basis set is as expected: excitations to higher Rydberg levels requiring more diffuse functions. However, the oscillator strength seems to be more sensitive to the quality of the basis set. Suggestions are made for extending the procedure to larger systems. (c) 2005 Elsevier B.V. All rights reserved.},
keywords = {ACCURATE, CO, core-electron binding energies, DFT, diffuse STO functions, EDGE, ELECTRON BINDING-ENERGIES, EXCITATION, EXCITED-STATES, GAS-PHASE, inner-shell excitation spectra, intensities, NEON, OSCILLATOR-STRENGTHS, relative, Rydberg levels, Slater-type orbitals, SPECTROSCOPY, time-dependent DFT},
isbn = {0368-2048},
url = {://000230527300007},
author = {Chong, D. P.}
}
@article {1002,
title = {Is HAM/3 (Hydrogenic Atoms in Molecules, Version 3) a semiempirical version of DFT (density functional theory) for ionization processes?},
journal = {Journal of the Brazilian Chemical Society},
volume = {15},
number = {2},
year = {2004},
note = {ISI Document Delivery No.: 823IBTimes Cited: 7Cited Reference Count: 69},
month = {Mar-Apr},
pages = {282-291},
type = {Article},
abstract = {We calculated valence-electron vertical ionization potentials (VIPs) of nine small molecules, plus uracil and C2F4, by several different methods: semiempirical HAM/3 and AM1 methods, different nonempirical DFT models such as uDI(B88-P86)/cc-pVTZ and -epsilon(SAOP)/TZP, and ab initio Hartree-Fock (HF)/cc-pVTZ. HAM/3 reproduced numerical values more closely to those calculated by the nonempirical DFTs than to those obtained by HF method. Core-electron binding energies (CEBEs) of aniline, nitrobenzene and p-nitro aniline, were also calculated by HAM/3 and nonempirical DeltaFT using DE method. A nonempirical DFT model, designated as DeltaE(KS) (PW86-PW91)/TZP model, resulted accurate CEBEs ( average absolute deviation of 0.14 eV) with high efficiency. Although absolute magnitude of HAM/3 CEBEs has error as much as 3 eV, the error in the chemical shifts DeltaCEBE is much smaller at 0.55 eV. While the CEBE results do not lead to any definite answer to the question in the title, the trends in valence-electron VIPs indicate that HAM/3 does not approximate DFT with accurate exchange-correlation potentials, but seems to simulate approximate functionals such as B88-P86.},
keywords = {ACCURATE, BASIS-SET, CEBE, DFT, ELECTRON BINDING-ENERGIES, ESCA, EXCHANGE-ENERGY, HAM-3, HAM/3, MO THEORY, ORGANIC-MOLECULES, RAY PHOTOELECTRON-SPECTROSCOPY, SPECTRA, SUBSTITUTED BENZENES, vertical ionization potential, ZETA},
isbn = {0103-5053},
url = {://000221603000019},
author = {Takahata, Y. and Chong, D. P. and Segala, M.}
}
@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 {350,
title = {Interpretation of the Kohn-Sham orbital energies as approximate vertical ionization potentials},
journal = {Journal of Chemical Physics},
volume = {116},
number = {5},
year = {2002},
note = {ISI Document Delivery No.: 514CGTimes Cited: 203Cited Reference Count: 81},
month = {Feb},
pages = {1760-1772},
type = {Article},
abstract = {Theoretical analysis and results of calculations are put forward to interpret the energies -epsilon(k) of the occupied Kohn-Sham (KS) orbitals as approximate but rather accurate relaxed vertical ionization potentials (VIPs) I-k. Exact relations between epsilon(k) and I-k are established with a set of linear equations for the epsilon(k), which are expressed through I-k and the matrix elements epsilon(k)(resp) of a component of the KS exchange-correlation (xc) potential v(xc), the response potential v(resp). Although -I-k will be a leading contribution to epsilon(k), other I-jnot equalk do enter through coupling terms which are determined by the overlaps between the densities of the KS orbitals as well as by overlaps between the KS and Dyson orbital densities. The orbital energies obtained with "exact" KS potentials are compared with the experimental VIPs of the molecules N-2, CO, HF, and H2O. Very good agreement between the accurate -epsilon(k) of the outer valence KS orbitals and the corresponding VIPs is established. The average difference, approaching 0.1 eV, is about an order of magnitude smaller than for HF orbital energies. The lower valence KS levels are a few eV higher than the corresponding -I-k, and the core levels some 20 eV, in agreement with the theoretically deduced upshift of the KS levels compared to -I-k by the response potential matrix elements. Calculations of 64 molecules are performed with the approximate v(xc) obtained with the statistical averaging of (model) orbitals potentials (SAOP) and the calculated epsilon(k) are compared with 406 experimental VIPs. Reasonable agreement between the SAOP -epsilon(k) and the outer valence VIPs is found with an average deviation of about 0.4 eV. (C) 2002 American Institute of Physics.},
keywords = {ASYMPTOTIC-BEHAVIOR, DENSITY-FUNCTIONAL THEORY, DERIVATIVE DISCONTINUITIES, ELECTRON BINDING-ENERGIES, EXCHANGE-CORRELATION POTENTIALS, HE(II), LOCAL POTENTIALS, MODEL POTENTIALS, ORGANIC-MOLECULES, PHOTOELECTRON-SPECTRA, STATISTICAL AVERAGE},
isbn = {0021-9606},
url = {://000173418600003},
author = {Chong, D. P. and Gritsenko, O. V. and Baerends, E. J.}
}
@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 {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 {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 {3916,
title = {Recent advances in the practical and accurate calculation of core and valence XPS spectra of polymers: from interpretation to simulation?},
journal = {Nuclear Instruments \& Methods in Physics Research Section B-Beam Interactions with Materials and Atoms},
volume = {131},
number = {1-4},
year = {1997},
note = {ISI Document Delivery No.: YC279Times Cited: 5Cited Reference Count: 712nd International Symposium on Ionizing Radiation and Polymers (IRaP 96)NOV 03-08, 1996GUADELOUPE, FRANCECEA Saclay, DSM DRECAM, Univ Antilles Guyane, Int Atom Energy Agcy, Inst Oberflachenmodifizierung},
month = {Aug},
pages = {1-12},
type = {Proceedings Paper},
abstract = {Core and valence X-ray Photoelectron Spectroscopies (XPS) are routinely used to obtain information on the chemical composition, bonding and homogeneity of polymer surfaces. In spite of their apparent conceptual simplicity, Core and Valence Electron Binding Energies (CEBEs and VEBEs) a few electron-volts (eV) or fractions of an eV apart are difficult to interpret. We present some results obtained with various recent theoretical. approaches. An emphasis is made on a procedure based on the Density Functional Theory (DFT) that enables the calculation of CEBEs and VEBEs which are in remarkable agreement with experiment. The method has been tested on numerous small (3-6 atoms) to fairly large (15-25 atoms) molecules, and shows an average absolute deviation with experiment of only 0.20 eV for CEBEs and 0.30 eV for VEBEs, i.e. compatible with the resolution of the best XPS experiments carried out at the moment. Besides the quality of its predictions, the procedure takes advantage of the speed and CPU time scaling of DFT as a function of system size: it is computationally tractable, even for surprisingly large systems such as polymers, and may be an interesting accurate alternative to interpret and simulate XPS-probing on real systems, We illustrate the usefullness and pitfalls of this approach in fundamental as well as applied fields such as in the study of Polyacrylonitrile (PAN), Polytetrafluoroethylene (PTFE), Polyvinyldifluoride (PVdF) and gamma-Aminopropyltriethoxysilane (gamma-APS, an adhesion promoter). (C) 1997 Elsevier Science B.V.},
keywords = {DENSITY-FUNCTIONAL CALCULATION, ELECTRON BINDING-ENERGIES, ESCA, GREEN-FUNCTION, IONIZATION-POTENTIALS, MO METHOD, MODEL MOLECULES, POLYACRYLONITRILE, POLYETHYLENE LAMELLAE, RAY PHOTOELECTRON-SPECTROSCOPY},
isbn = {0168-583X},
url = {://A1997YC27900005},
author = {Bureau, C. and Chong, D. P. and Endo, K. and Delhalle, J. and Lecayon, G. and LeMoel, A.}
}
@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 {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.}
}