@article {2544,
	title = {Synthesis and structural studies of amido, hydrazido and imido zirconium(IV) complexes incorporating a diamido/diamine cyclam-based ligand},
	journal = {Dalton Transactions},
	number = {36},
	year = {2009},
	note = {ISI Document Delivery No.: 490IKTimes Cited: 4Cited Reference Count: 83Munha, Rui F. Veiros, Luis F. Duarte, M. Teresa Fryzuk, Michael D. Martins, Ana M.},
	pages = {7494-7508},
	type = {Article},
	abstract = {The preparation, characterisation and structural analysis of a series of zirconium(IV) complexes that incorporate the diamido/diamine macrocyclic ligand Bn(2)Cyclam (Bn(2)Cyclam = 1,8-dibenzyl-1,4,8,11-tetraazacyclotetradecane) are described. The reaction of one or two equivalents of the appropriate LiNHR reagents with [(Bn(2)Cyclam)ZrCl2] give the corresponding amido-chloride [(Bn(2)Cyclam)ZrCl(NHR)] (R = Bu-t, Ph-2,Ph-6-iPr) or bis(amido) [(Bn(2)Cyclam) Zr(NHR)(2)] (R = Pr-i, Bu-t, Ph-2,Ph-6-Me) complexes, respectively. Treatment of [(Bn(2)Cyclam)ZrCl(NH2,6- iPrPh)] with one equiv. of MgClMe gives the base-free, monomeric imido complex [(Bn(2)Cyclam)Zr(N2,6-iPrPh)]. The reaction of the tBu analog with MgClMe generates a dimeric bridging imido species [{(Bn(2)Cyclam)Zr}(2)(mu-NR)(2)], which can also be obtained by thermal decomposition of [(Bn(2)Cyclam)Zr(NHtBu)(2)] in toluene. The bis(hydrazido) complex [(Bn(2)Cyclam)Zr(NHNPh2)(2)] was obtained by reaction of [(Bn(2)Cyclam)ZrCl2] and two equiv. of LiNHNPh2. A hydrazido-chloride compound [(Bn(2)Cyclam)ZrCl(N(Ph)NBu(Ph))] was generated in a one-pot reaction between [(Bn(2)Cyclam)ZrCl2], LiBu and azobenzene. DFT calculations on [(Bn(2)Cyclam)ZrXY] complexes indicate that the coordination geometry adopted by these species is dictated by the steric bulk of the ligands X and Y, varying between six-coordinate prismatic and four-coordinate tetrahedral.},
	keywords = {ASYMMETRIC HYDROAMINATION, BASIS, BASIS-SETS, CATALYTIC HYDROAMINATION, EFFECTIVE CORE POTENTIALS, GAUSSIAN-TYPE, INTRAMOLECULAR HYDROAMINATION, MOLECULAR-ORBITAL METHODS, ORGANIC-MOLECULES, POLARIZATION FUNCTIONS, TRANSITION-METALS},
	isbn = {1477-9226},
	url = {<Go to ISI>://000269493900025},
	author = {Munha, R. F. and Veiros, L. F. and Duarte, M. T. and Fryzuk,Michael D. and Martins, A. M.}
}
@article {817,
	title = {Even-tempered slater-type orbitals revisited: From hydrogen to krypton},
	journal = {Journal of Computational Chemistry},
	volume = {25},
	number = {8},
	year = {2004},
	note = {ISI Document Delivery No.: 814YZTimes Cited: 42Cited Reference Count: 11},
	month = {Jun},
	pages = {1030-1036},
	type = {Article},
	abstract = {Even-tempered Slater-type orbital basis sets were developed in 1973, based on total atomic energy optimization. Here, we revisit ET STOs and propose new sets based on past experience and recent computational studies. From preliminary atomic and molecular tests, these sets are shown to be very well balanced and to perform, at lower cost, almost as well as a very large (close to complete) basis set. (C) 2004 Wiley Periodicals, Inc.},
	keywords = {basis sets, BASIS-SETS, even-tempered, MOLECULAR CALCULATIONS, Slater-type orbitals, STO},
	isbn = {0192-8651},
	url = {<Go to ISI>://000221011300003},
	author = {Chong, D. P. and Van Lenthe, E. and Van Gisbergen, S. and Baerends, E. J.}
}
@article {823,
	title = {Insights into the xenon-silver halide interaction from a rotational spectroscopic study of XeAgF and XeAgCl},
	journal = {Physical Chemistry Chemical Physics},
	volume = {6},
	number = {13},
	year = {2004},
	note = {ISI Document Delivery No.: 842YUTimes Cited: 25Cited Reference Count: 55},
	month = {Jul},
	pages = {3248-3256},
	type = {Article},
	abstract = {XeAgF and XeAgCl have been prepared by laser ablation of Ag metal in the presence of xenon and SF6 or xenon and Cl-2, respectively. Rotational spectra for 12 isotoporners of XeAgF and 16 isotopomers of XeAgCl have been recorded. Analysis of the spectra indicates that (i) both chemical systems are unusually strongly bound compared to conventional van der Waals complexes, (ii) significant charge rearrangement occurs at the xenon nucleus upon formation of both XeAgF and XeAgCl as shown by the Xe-131 nuclear quadrupole coupling constants and (iii) in both XeAgF and XeAgCl the Xe-Ag distance is small compared to the sum of the Xe van der Waals radius and the Ag+ ionic radius. An ab initio study of the two species has been performed. The combined experimental and theoretical investigations indicate that the Xe-Ag interaction is not easily described, but that there is some evidence for weak chemical bonding.},
	keywords = {BASIS-SETS, CL, COMPLEXES, GROUND-STATE, HYPERFINE CONSTANTS, KR, LASER-ABLATION, MICROWAVE-SPECTRA, MOLECULAR-STRUCTURES, PSEUDOPOTENTIALS},
	isbn = {1463-9076},
	url = {<Go to ISI>://000223041400007},
	author = {Cooke, S. A. and Gerry, M. C. L.}
}
@article {750,
	title = {DFT calculation of core-electron binding energies},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {133},
	number = {1-3},
	year = {2003},
	note = {ISI Document Delivery No.: 754ZWTimes Cited: 40Cited Reference Count: 70},
	month = {Nov},
	pages = {69-76},
	type = {Article},
	abstract = {A total of 59 core-electron binding energies (CEBEs) were studied with the Amsterdam Density Functional Program (ADF) program and compared with the observed values. The results indicate that a polarized triple-zeta basis set of Slater-type orbitals is adequate for routine assessment of the performance of each method of computation. With such a basis set, seven density functionals were tested. In addition, the performance of 21 energy density functionals were computed from the density calculated with the statistical average of orbital potentials (SAOP). Among all the choices tested, the best density functional for core-electron binding energies of C to F turns out to be the combination of Perdew-Wang (1986) functional for exchange and the Perdew-Wang (1991) functional for correlation, confirming earlier studies based on contracted Gaussian-type orbitals. For this best functional, five Slater-type orbital basis sets were examined, ranging from polarized double-zeta quality to the largest set available in the ADF package. For the best functional with the best basis set, the average absolute deviation (AAD) of the calculated value from experiment is only 0.16 eV (C) 2003 Elsevier B.V. All rights reserved.},
	keywords = {ADF, BASIS-SETS, CEBE, CHEMICAL-SHIFTS, CONJUGATED, core-electron binding energy, CORRECT ASYMPTOTIC-BEHAVIOR, DENSITY-FUNCTIONAL CALCULATION, DFF, ESCA, EXCHANGE-ENERGY, GENERALIZED GRADIENT APPROXIMATION, MOLECULAR CALCULATIONS, MOLECULES, PHOTOELECTRON-SPECTROSCOPY, X-RAY-EMISSION, XPS},
	isbn = {0368-2048},
	url = {<Go to ISI>://000187364200010},
	author = {Takahata, Y. and Chong, D. P.}
}
@article {763,
	title = {Intermolecular activation of hydrocarbon C-H bonds under ambient conditions by 16-electron neopentylidene and benzyne complexes of molybdenum},
	journal = {Journal of the American Chemical Society},
	volume = {125},
	number = {23},
	year = {2003},
	note = {ISI Document Delivery No.: 687CXTimes Cited: 62Cited Reference Count: 62},
	month = {Jun},
	pages = {7035-7048},
	type = {Article},
	abstract = {Cp*Mo(NO)(CH2CMe3)(2) (1), a complex with alpha-agostic C-(HMo)-Mo-... interactions, evolves neopentane in neat hydrocarbon solutions at room temperature and forms the transient 16-electron alkylidene complex, Cp*Mo(NO)(=CHCMe3), which subsequently activates solvent C-H bonds. Thus, it reacts with tetramethylsilane or mesitylene to form Cp*Mo(NO)(CH2CMe3)(CH2SiMe3) (2) or Cp*Mo(NO)(CH2CMe3)(eta(2)-CH2C6H3-3,5-Me-2) (3), respectively, in nearly quantitative yields. Under identical conditions, 1 in p-xylene generates a mixture of Sp(2) and Sp(3) C-H bond activation products, namely Cp*Mo(NO)(CH2CMe3)(C6H3-2,5-Me-2) (4, 73\%) and Cp*Mo(NO)(CH2CMe3)(eta(2)-CH2C6H4-4-Me) (5, 27\%). In benzene at room temperature, I transforms to a mixture of Cp*Mo(NO)(CH2CMe3)(C6H5) (6) and Cp*Mo(NO)(C6HS)(2) (7) in a sequential manner. Most interestingly, the thermal activation of 6 at ambient temperatures gives rise to two parallel modes of reactivity involving either the elimination of benzene and formation of Cp*Mo(NO)(=CHCMe3) or the elimination of neopentane and formation of the benzyne complex, Cp*Mo(NO)eta(2)-C6H4). In pyridine, these intermediates are trapped as the isolable 18-electron adducts, Cp*Mo(NO)(=CHCMe3)(NC5H5) (8) and Cp*Mo(NO)(eta(2) -C6H4)(NC5H5) (9), and, in hydrocarbon solvents, they effect the intermolecular activation of aliphatic C-H bonds at room temperature to generate mixtures of neopentyl- and phenyl-containing derivatives. However, the distribution of products resulting from the hydrocarbon activations is dependent on the nature of the solvent, probably due to solvation effects and the presence of sigma- or pi-hydrocarbon complexes on the reaction coordinates of the alkylidene and the benzyne intermediates. The results of DFT calculations on these processes in the gas phase support the existence of such hydrocarbon complexes and indicate that better agreement with experimental observations is obtained when the actual neopentyl ligand rather than the simpler methyl ligand is used in the model complexes.},
	keywords = {BASIS-SETS, EFFECTIVE CORE POTENTIALS, {ARYNE COMPLEXES},
	isbn = {0002-7863},
	url = {<Go to ISI>://000183359300042},
	author = {Wada, K. and Pamplin, C. B. and Legzdins,Peter and Patrick, B. O. and Tsyba, I. and Bau, R.}
}
@article {4791,
	title = {The pure rotational spectra of AuCl and AuBr},
	journal = {Journal of Molecular Spectroscopy},
	volume = {203},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 347WMTimes Cited: 32Cited Reference Count: 50},
	month = {Sep},
	pages = {105-117},
	type = {Article},
	abstract = {The pure rotational spect ra of AuCl and AuBr have been measured in the v = 0 and 1 (also for v = 2 for (AuCl)-Cl-35) vibrational states in the 5-22 GHz spectral region using a cavity pulsed-jet Fourier transform microwave spectrometer. The molecules were prepared by ablating Au metal in the presence of Cl-2 or Br-2 entrained in the Ar or Ne backing gas of the jet. The equilibrium internuclear distances r(e) have been determined along with estimates of the harmonic vibration frequencies and the dissociation energies. The ionic characters of the AuCl and AuBr bonds have been estimated from the halogen nuclear quadrupole-coupling constants to be i(c) similar to 38\%. The gold nuclear quadrupole coupling constants change appreciably from AuF to AuCl to AuBr (including a sign change), indicating substantial differences in their electronic structures at Au; these variations could not be accounted for with a simple Townes-Dailey calculation. (C) 2000 Academic Press.},
	keywords = {ABINITIO, AUF, BASIS-SETS, COUPLED-CLUSTER, ELECTRON-CORRELATION, FOURIER-TRANSFORM SPECTROSCOPY, GOLD CHEMISTRY, GROUND-STATES, HGCL2},
	isbn = {0022-2852},
	url = {<Go to ISI>://000088952200012},
	author = {Evans, C. J. and Gerry, M. C. L.}
}
@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 = {<Go to ISI>://000084012100003},
	author = {Takahata, Y. and Chong, D. P.}
}
@article {4295,
	title = {Microwave spectra of the Ne-N-2 van der Waals complex: Experiment and theory},
	journal = {Journal of Chemical Physics},
	volume = {109},
	number = {13},
	year = {1998},
	note = {ISI Document Delivery No.: 123YFTimes Cited: 15Cited Reference Count: 29},
	month = {Oct},
	pages = {5420-5432},
	type = {Article},
	abstract = {High-resolution microwave spectra of the ground state Ne-20-N-14(2), Ne-20-N-15(2), Ne-22-N-14(2), and Ne-22-N-15(2) Van der Waals complexes, involving rotational levels up to J=4, are reported. Interpretation and assignment of the observed transitions were made by combining results of measurements and theoretical predictions of the MW line positions in terms of available empirical potential energy surfaces and of a new high-level ab initio potential energy surface. The deviations of the calculated MW spectra from those observed experimentally are more uniform for the ab initio potential surface than they are for the empirical potential surfaces, allowing for reduction of the deviations to within 0.07\% for all isotopomers by a single-parameter scaling of the nb initio potential energy surface. The scaled Ne-N-2 interaction potential was used to predict the MW line positions for the transitions J{\textquoteright}-J "=3-2, 4-3 for all species. A simple procedure is proposed to improve the ab initio results for atom-diatom systems on the basis of atom-atom interaction components. (C) 1998 American Institute of Physics. [S0021-9606(98)01437-8].},
	keywords = {AXES, BASIS-SETS, COEFFICIENTS, CONSTANTS, MOLECULES, N2-AR, POTENTIAL-ENERGY SURFACE, SPECTROMETER, WAVE-FUNCTIONS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000076152700030},
	author = {Jager, W. and Xu, Y. and Armstrong, G. and Gerry, M. C. L. and Naumkin, F. Y. and Wang, F. and McCourt, F. R. W.}
}
@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 = {<Go to ISI>://A1997XC59700014},
	author = {Bureau, C. and Chong, D. P. and Lecayon, G. and Delhalle, J.}
}
@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 = {<Go to ISI>://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 = {<Go to ISI>://A1997YK29100017},
	author = {Kranias, S. and Bureau, C. and Chong, D. P. and Brenner, V. and George, I. and Viel, P. and Lecayon, G.}
}
@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 = {<Go to ISI>://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 = {<Go to ISI>://A1996VA96600029},
	author = {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 = {<Go to ISI>://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 = {<Go to ISI>://A1995RL76700013},
	author = {Chong, D. P.}
}
@article {3309,
	title = {ONE-ELECTRON PROPERTIES OF SEVERAL SMALL MOLECULES CALCULATED USING THE LOCAL-DENSITY APPROXIMATION WITHIN DENSITY-FUNCTIONAL THEORY},
	journal = {Journal of Chemical Physics},
	volume = {102},
	number = {8},
	year = {1995},
	note = {ISI Document Delivery No.: QH967Times Cited: 32Cited Reference Count: 54},
	month = {Feb},
	pages = {3312-3321},
	type = {Article},
	keywords = {BASIS-SETS, CORRELATED, DIPOLE MOMENT DERIVATIVES, HARTREE-FOCK LIMIT, HYPERFINE-STRUCTURE, NEON, ORBITALS, POLARIZABILITIES, SPECTROSCOPY, VALENCE, VIBRATIONAL FREQUENCIES, WAVEFUNCTIONS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995QH96700033},
	author = {Duffy, P. and Chong, D. P. and Dupuis, M.}
}
@article {2989,
	title = {{LOCAL-DENSITY CALCULATIONS OF STATIC DIELECTRIC-PROPERTIES OF CH4-NCLN},
	journal = {Chemical Physics Letters},
	volume = {217},
	number = {5-6},
	year = {1994},
	note = {ISI Document Delivery No.: MV301Times Cited: 19Cited Reference Count: 36},
	month = {Jan},
	pages = {539-543},
	type = {Article},
	abstract = {{The dipole moments, dipole polarizabilities, and static hyperpolarizabilities of methane and the chloromethanes have been studied at the experimental geometry with the deMon density functional program. Using the local density approximation and large basis sets, we computed the dipole moments of CH4-nCln},
	keywords = {BASIS-SETS, DIPOLE, FUNCTIONAL, HALOGENATED METHANES, HYPERPOLARIZABILITIES, IMPERFECT GASES, METHODS, MOLECULES, MOMENT DERIVATIVES, NONLINEAR OPTICAL-PROPERTIES, POLARIZABILITIES, PRESSURE VIRIAL-COEFFICIENTS},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1994MV30100011},
	author = {Chong, D. P.}
}
@article {2812,
	title = {COMPARISON OF LOCAL-DENSITY AND HARTREE-FOCK CALCULATIONS OF MOLECULAR POLARIZABILITIES AND HYPERPOLARIZABILITIES},
	journal = {Journal of Chemical Physics},
	volume = {98},
	number = {6},
	year = {1993},
	note = {ISI Document Delivery No.: KU222Times Cited: 120Cited Reference Count: 74},
	month = {Mar},
	pages = {4753-4765},
	type = {Article},
	abstract = {This paper presents a comparison between density functional theory local density approximation (LDA) and Hartree-Fock approximation (HFA) calculations of dipole moments, polarizabilities, and first hyperpolarizabilities, using {\textquoteright}{\textquoteright}comparable{\textquoteright}{\textquoteright} basis sets, in order to assess the relative quality of the LDA and the HFA for calculating these properties. Specifically, calculations were done using basis sets of roughly double or triple zeta plus polarization quality, with and without added field-induced polarization (FIP) functions, for the seven small molecules H-2, N2, CO, CH4, NH3, H2O, and HF, using the HFA option in the program HONDO8 and the LDA options in the programs DMol and deMon. For the calculations without FIP functions, the results from HONDO8 HFA and deMon LDA, both of which use Gaussian basis sets, are very similar, while DMol, which uses a LDA numerical atomic orbital basis set, gives substantially better results. Adding FIP functions does much to alleviate these observed basis set artifacts and improves agreement with experiment. With FIP functions, the results from the two sets of LDA calculations (deMon and DMol) are very similar to each other, but differ markedly from the HFA results, and the LDA results are in significantly better agreement with experiment. This is particularly true for the hyperpolarizabilities. This appears to be the first detailed study of DFT calculations of molecular first hyperpolarizabilities. We note that closer attention to numerical details of the finite field calculation of beta over arrow pointing both left and right is necessary than would usually be the case with traditional ab initio methods. A proof that the Hellmann-Feynman theorem holds for Kohn-Sham calculations is included in the Appendix.},
	keywords = {ATOMS, BASIS-SETS, CLOSED-SHELL, ELECTRIC POLARIZABILITIES, FINITE-FIELD CALCULATIONS, HYDROGEN-FLUORIDE, INDUCED POLARIZATION FUNCTIONS, PERTURBATION CORRELATION CORRECTIONS, RAMAN-SPECTRUM, STATIC DIPOLE POLARIZABILITIES, WATER MOLECULE},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993KU22200045},
	author = {Guan, J. G. and Duffy, P. and Carter, J. T. and Chong, D. P. and Casida, K. C. and Casida, M. E. and Wrinn, M.}
}
