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Quantum chemical studies of the potential energy surfaces and vibrational frequencies of the X̃ ( 1 A ′), ã ( 3 A ″), and à ( 1 A ″) states of CHCl and CFCl
Author(s) -
Sendt Karina,
Schmidt Timothy W.,
Bacskay George B.
Publication year - 2000
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/(sici)1097-461x(2000)76:3<297::aid-qua1>3.0.co;2-v
Subject(s) - complete active space , chemistry , potential energy , coupled cluster , basis set , potential energy surface , valence (chemistry) , atomic physics , electronic correlation , force constant , computational chemistry , physics , molecule , density functional theory , organic chemistry
Abstract The geometries, force constants, harmonic vibrational frequencies, and term energies of the X̃ ( 1 A ′), ã ( 3 A ″), and à ( 1 A ″) states of CHCl and CFCl, calculated by complete active space self‐consistent field (CASSCF), complete active space second‐order perturbation (CASPT2), and coupled cluster methods in conjunction with the correlation‐consistent polarized valence triple‐zeta (cc‐pVTZ) basis set are reported and, where possible, compared with experimental data. As part of the study of the potential energy surfaces with respect to the CH and CCl stretches, the barriers to dissociation and linearity in the à ; states have also been characterized. In the case of CFCl, which has been extensively studied experimentally, the computed spectroscopic constants in the X̃ and à states are in very good agreement with experiment. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 297–305, 2000