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Centrifugal distortions in molecules: An ab initio approach with application to ozone
Author(s) -
Lohr Lawrence L.,
Helman A. J.
Publication year - 1987
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540080406
Subject(s) - ab initio , quartic function , molecule , ab initio quantum chemistry methods , computational chemistry , distortion (music) , chemistry , potential energy , force field (fiction) , ozone , molecular physics , atomic physics , physics , quantum mechanics , mathematics , amplifier , optoelectronics , organic chemistry , cmos , pure mathematics
Our procedure for employing analytical gradients of ab initio potential energy hypersurfaces in the description of centrifugally distorted molecules is applied for the first time to an asymmetric top, namely ozone. Both single determinantal ( HF /6‐31G*) and analytically fitted multiconfigurational self‐consistent field surfaces were utilized. The focus of the HF /6‐31G* study is upon the centrifugal distortion pathway. Quartic centrifugal spectroscopic coefficients are obtained in both cases and are in reasonable agreement with experiment.