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Spin-orbit interaction in polyatomic molecules: Ab initio computations with Gaussian orbitals

✍ Scribed by G. L. Bendazzoli; P. Palmieri

Publisher
John Wiley and Sons
Year
1974
Tongue
English
Weight
498 KB
Volume
8
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Standard sets of Gaussian atomic orbitals (STO‐3G, STO‐4.31G) are used to evaluate spin‐orbit coupling constants in linear molecules (CO, 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.

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