Ab initio calculation of spin–orbit interaction in polyatomic molecules using Gaussian-type wavefunctions

✍ Scribed by Jacques Breulet

• Publisher: John Wiley and Sons
• Year: 1981
• Tongue: English
• Weight: 493 KB
• Volume: 2
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540020305

✦ Synopsis

Abstract

A set of programs has been developed to calculate molecular spin–orbit interaction with Gaussian‐type wavefunctions in connection with the popular GAUSSIAN 76 program. The spin–orbit contributions to the fine structure of O~2~ (X^3^∑~g~^−^), NH (X^3^∑^−^), and CH~2~ (X^3^B~1~) are evaluated with the standard STO‐3G and 6‐31G basis sets; for NH the influence of bond functions added to the latter basis set is also investigated. The results are compared to values previously obtained with other types of basis sets.