Molecular integrals of relativistic effects with gaussian-type orbitals

✍ Scribed by Osamu Matsuoka

• Publisher: John Wiley and Sons
• Year: 1973
• Tongue: English
• Weight: 631 KB
• Volume: 7
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560070218

✦ Synopsis

Abstract

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.