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Spin‐orbit interaction in polyatomic molecules: Ab initio computations with Gaussian orbitals
Author(s) -
Bendazzoli G. L.,
Palmieri P.
Publication year - 1974
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.560080609
Subject(s) - molecular orbital , atomic orbital , spin–orbit interaction , ab initio , gaussian , spin (aerodynamics) , singlet state , physics , molecular orbital theory , orbit (dynamics) , atomic physics , chemistry , quantum mechanics , molecule , electron , thermodynamics , engineering , excited state , aerospace engineering
Standard sets of Gaussian atomic orbitals ( STO ‐3 G , STO ‐4.31 G ) are used to evaluate spin‐orbit coupling constants in linear molecules (CO 2 + , NNN) and spin‐orbit effects on singlet–triplet transition intensities in formaldehyde. All spin‐other orbit effects have been included. In all cases spin‐other orbit interactions form a large fraction of the matrix elements. Simple formulae to evaluate spin‐orbit one‐ and two‐electron integrals over atomic orbitals are presented. Standard molecular integral programs can be used for the computation of spin‐orbit integrals.