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Molecular calculations with the MODPOT, VRDDO, and MODPOT/VRDDO procedures. V. Ab initio and MODPOT LCAO‐MO‐SCF calculations on the chlorofluoromethanes
Author(s) -
Popkie Herbert E.,
Kaufman Joyce J.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560120851
Subject(s) - ab initio , basis set , linear combination of atomic orbitals , dipole , chemistry , ab initio quantum chemistry methods , molecular orbital , atomic physics , computational chemistry , molecular physics , physics , molecule , density functional theory , organic chemistry
Ab initio LCAO‐MO‐SCF calculations were carried out on the chlorofluoromethanes CF 4 , CF 3 Cl, CF 2 Cl 2 , CFCl 3 , and CCl 4 both with a minimum STO 4–3G basis set and with a larger, extended s. p basis set. Ab initio effective core model potential (31G/MODPOT) calculations were then carried out on this same series of chlorofluoromethanes. Valence orbital energies, core orbital energies, total energies, gross atomic populations, total overlap populations, and dipole moments are presented for comparison among the various computational results as well as to measured experimental properties. The results of the 31G/MODPOT calculations compared favorably with those from the ab initio larger extended s. p basis set, which themselves were in better agreement with experiment than those from the ab initio minimum 4–3G set.