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Configuration interaction study of relativistic corrections to the zeeman effect in diatomic molecules
Author(s) -
Bündgen Peter,
Lushington Gerald H.,
Grein Friedrich
Publication year - 1995
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.560560831
Subject(s) - diatomic molecule , zeeman effect , wave function , hamiltonian (control theory) , perturbation theory (quantum mechanics) , physics , configuration interaction , atomic physics , molecule , chemistry , perturbation (astronomy) , quantum mechanics , magnetic field , mathematics , mathematical optimization
The analysis of the Zeeman effect in diatomic molecules gives rise to parameters that describe small but significant deviations of the molecular electronic g ‐factor from its free electron counterpart. In order to account for these deviations, correction terms to the standard Zeeman Hamiltonian have been evaluated in first‐order perturbation theory. Results obtained from SCF and correlated multi‐reference configuration interaction wavefunctions are presented for the molecules NO, O 2 , and SO. © 1995 John Wiley & Sons, Inc.