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Molecular integrals of relativistic effects with gaussian‐type orbitals
Author(s) -
Matsuoka Osamu
Publication year - 1973
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.560070218
Subject(s) - fermi contact interaction , physics , atomic orbital , electron , spin (aerodynamics) , molecular orbital , spin–orbit interaction , atomic physics , gaussian , quantum mechanics , molecule , thermodynamics
A mathematical analysis is presented of molecular integrals of relativistic interactions in molecules. The integrals are based on Gaussian‐type orbitals and include those arising from variation of electron mass with velocity, one‐electron Fermi contact interaction, electron spin‐same‐orbit interaction, electron spin‐nuclear spin interaction, electron spin‐spin contact interaction, electron spin‐other‐orbit interaction, electron spin‐spin dipolar interaction and electron orbit‐orbit interaction. The integrals are expressed in suitable forms for use in computer. It is also pointed out that the integrals are written essentially in terms of the overlap, nuclear attraction, electron repulsion, or field integrals.