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Ab initio calculation of spin–orbit interaction in polyatomic molecules using Gaussian‐type wavefunctions
Author(s) -
Breulet Jacques
Publication year - 1981
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540020305
Subject(s) - wave function , gaussian , ab initio , basis set , polyatomic ion , basis (linear algebra) , type (biology) , orbit (dynamics) , spin (aerodynamics) , spin–orbit interaction , computational chemistry , chemistry , set (abstract data type) , basis function , molecule , physics , atomic physics , quantum mechanics , mathematics , geometry , thermodynamics , computer science , ecology , engineering , biology , programming language , aerospace engineering
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.