@article {1083,
title = {Augmenting basis set for time-dependent density functional theory calculation of excitation energies: Slater-type orbitals for hydrogen to krypton},
journal = {Molecular Physics},
volume = {103},
number = {6-8},
year = {2005},
note = {ISI Document Delivery No.: 918XQTimes Cited: 23Cited Reference Count: 25},
month = {Mar-Apr},
pages = {749-761},
type = {Article},
abstract = {Attention is given to the dual nature of the time-dependent density functional theory approach for predicting excitation spectra, namely its theoretical basis in dynamic polarizability and its practical implementation in computer programs as a single configuration interaction. A procedure for generating diffuse functions to be added to standard Slater-type orbital basis sets for H to Kr is proposed and tested on ten close-shell molecules. The database for comparing the performance of standard and augmented basis sets consists of the 15 lowest transitions to valence and Rydberg-like states for each of the molecules. The results of this computational study are very encouraging. The addition of new augmenting functions improves the performance of standard basis sets significantly. For example, the new augmented TZP basis set, about the same size as the standard TZ2P set (and considerably smaller than the large QZ4P set), led to an average absolute deviation of 150 predicted excitation energies of only 0.12 eV from those obtained with the very large basis set called QZ3P-3DIFFUSE, compared to 0.83, 0.79, and 0.19 eV, for the standard TZP, TZ2P, and QZ4P sets, respectively. Similar augmenting functions for Gaussian-type orbital basis sets for H to Kr are also suggested.},
keywords = {(HYPER)POLARIZABILITIES, BEHAVIOR, EXCHANGE-CORRELATION POTENTIALS, HARTREE-FOCK ORBITALS, INDUCED POLARIZATION FUNCTIONS, LOCAL-DENSITY, POLARIZABILITIES, SHAPE CORRECTIONS, STATES},
isbn = {0026-8976},
url = {://000228583300003},
author = {Chong, D. P.}
}
@article {4894,
title = {Theoretical X-ray photoelectron spectra of polymers by deMon DFT calculations using the model dimers},
journal = {Journal of Molecular Structure},
volume = {522},
year = {2000},
note = {ISI Document Delivery No.: 305GFTimes Cited: 12Cited Reference Count: 60},
month = {Apr},
pages = {47-60},
type = {Article},
abstract = {Core-electron spectra of 15 polymers [(CH2CH2)(n) (PE), (CH2CH(CH3))(n) (PP), (CH2CH2NH)(n) (PEI), (CH2CH2O)(n) (PEG), (CH2CH(OCH3))(n) (PVME), (CH2CHF)(n) (PVF), (CH2CF2)(n) (PVDF), (CF2CF2)(n) (PTFE), (CH2CH(CN))(n) (PAN), (CH2C(CH3)(CN))(n) (PMAN), (CH2CH2S)(n) (PETHS), (CH2CHCl)(n) (PVC), (CH2CCl2)(n) (PVDC), (Si(CH3)(2))(n) (PDMS), (Si(CH3)(2)O)(n) (PDMSO)], and valence photoelectron spectra (XPS) of the six polymers (PP, PEI, PAN, PMAN, PVME, PTFE) were obtained by deMon density-functional theory (DFT) calculations using the model dimers. The core-electron spectra were simulated with the Gaussian lineshape functions with fixed linewidths of 0.5, and 1.0 eV for each C1sd, and (N1s, O1s, F1s) MO value, respectively, and calculated Al-K alpha Valence photoelectron spectra were obtained using Gaussian lineshape functions of an approximate linewidth (0.08I(k)): I-k(I-FL) = I-k{\textquoteright} - WD, as indicated in previous works. The vertical ionization potential I-k{\textquoteright} and each core-electron binding energy (CEBE) were calculated by restricted generalized diffuse ionization (rGDI) and unrestricted generalized transition-state (uGTS) models, respectively. The theoretical core-electron spectra showed better agreement with the experimental ones of the polymers than those due to Koopmans{\textquoteright} theorem. The difference between the calculated and the experimental CEBEs reflected the reasonable WDs of the polymers. (C) 2000 Elsevier Science B.V. All rights reserved.},
keywords = {C1S SPECTRA, core-electron spectra, deMon DFT calculations, DENSITY-FUNCTIONAL CALCULATION, ELECTRON-BINDING-ENERGIES, LOCAL-DENSITY, MOLECULES, POLY(METHYL METHACRYLATE), POLY(VINYL ALCOHOL), POLYMERS, SEMIEMPIRICAL MO THEORY, VALENCE-BAND, XPS CORE},
isbn = {0022-2860},
url = {://000086530500004},
author = {Otsuka, T. and Endo, K. and Suhara, M. 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 {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 {3275,
title = {COMPLETENESS PROFILES OF ONE-ELECTRON BASIS-SETS},
journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
volume = {73},
number = {1},
year = {1995},
note = {ISI Document Delivery No.: QK176Times Cited: 21Cited Reference Count: 28},
month = {Jan},
pages = {79-83},
type = {Article},
abstract = {The completeness profile is used to provide a visual assessment of the quality of one-electron basis sets. The approach is illustrated by examples of a number of basis sets for the carbon atom. New insight is gained regarding the superiority of spin density calculations using Chipman{\textquoteright}s basis sets.},
keywords = {ATOMS, CORRELATED MOLECULAR CALCULATIONS, GAUSSIAN-BASIS SETS, HYPERPOLARIZABILITIES, INFORMATION, LOCAL-DENSITY, MOMENTUM SPACE PROPERTIES, ONE-ELECTRON BASIS SETS, ORBITALS, POLARIZABILITIES, SPIN-DENSITIES, THEORETIC APPRAISAL},
isbn = {0008-4042},
url = {://A1995QK17600011},
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 {3020,
title = {ASSESSMENT OF KOHN-SHAM DENSITY-FUNCTIONAL ORBITALS AS APPROXIMATE DYSON ORBITALS FOR THE CALCULATION OF ELECTRON-MOMENTUM-SPECTROSCOPY SCATTERING CROSS-SECTIONS},
journal = {Physical Review A},
volume = {50},
number = {6},
year = {1994},
note = {ISI Document Delivery No.: PX179Times Cited: 122Cited Reference Count: 122Part A},
month = {Dec},
pages = {4707-4728},
type = {Review},
keywords = {BAND-GAPS, BINDING-ENERGY, DIPOLE-MOMENT, ENERGIES, EXCHANGE-CORRELATION POTENTIALS, HARTREE-FOCK LIMIT, IONIZATION-POTENTIALS, LOCAL-DENSITY, OUTER-VALENCE IONIZATION, QUASIPARTICLE, SPECTRA, VERTICAL, WAVE-FUNCTIONS},
isbn = {1050-2947},
url = {://A1994PX17900032},
author = {Duffy, P. and Chong, D. P. and Casida, M. E. and Salahub, D. R.}
}