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Ab initio computations of spin‐orbit interactions in polyatomic molecules. Splitting of sulfur L II , III states and singlet–triplet transitions in SO 2
Author(s) -
Bendazzoli G. L.,
Palmieri P.
Publication year - 1975
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.560090316
Subject(s) - ab initio , excited state , singlet state , wave function , atomic orbital , atomic physics , chemistry , polyatomic ion , molecular orbital , configuration interaction , spin (aerodynamics) , spin–orbit interaction , ab initio quantum chemistry methods , physics , molecule , molecular physics , condensed matter physics , quantum mechanics , electron , thermodynamics
Spin‐orbit interactions among the ground and the first few excited electronic states of SO 2 , are computed with ab initio molecular wave functions and Gaussian atomic orbitals. All spin‐other orbits contributions to the matrix elements are included. The computed intensity of the first singlet–triplet transition is found to be in broad agreement with experiment and sensitive to an extension of the configuration interaction expansion of molecular wave functions. Also, the splitting of sulfur L II , III states in SO 2 is derived as an example of large spin‐orbit interactions among electronic states.