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SCF and MC – SCF Study of CO 2 with bond angle variation
Author(s) -
Combs Leon L.,
Lunell Sten
Publication year - 1983
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.560230215
Subject(s) - chemistry , ground state , bending , physics , atomic physics , thermodynamics
Multiconfiguration ( MC ) SCF calculations are reported for CO 2 for bond angles between 60° and 180°. The ground state configuration is found to be …5 a 1 2 4 b 2 2 ∣ b 1 2 ∣ a 2 2for small bending angles and …6 a 1 2 3 b 2 2 ∣ b 1 2 ∣ a 2 2for large bending angles, the change in ground state character occurring at a bond angle of about 100°. The force constant for bending obtained from the MC – SCF function is about 8.0% lower than the corresponding SCF value, and in considerably better agreement with experiment.