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A semiquantitative model of spin‐orbit coupling in doublet states and its application to the photoelectron spectra of diatomic halogens
Author(s) -
Hall Michael B.
Publication year - 2009
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.560090830
Subject(s) - diatomic molecule , halogen , spectral line , chemistry , interpretation (philosophy) , spin–orbit interaction , atomic physics , polyatomic ion , coupling (piping) , spin (aerodynamics) , molecule , physics , quantum mechanics , materials science , thermodynamics , alkyl , organic chemistry , computer science , metallurgy , programming language
An algorithm for a model of the spin‐orbit coupling in doublet states of polyatomic molecules is presented. It is used to provide a complete and consistent interpretation of the photoelectron spectra of the diatomic halogens I 2 . Br 2 , IC1, and IBr. The success of the model in these systems and in some previously studied transition metal systems suggests that it may be of general utility to the experimentalist in the assignment and interpretation of the photoelectron spectra of molecules containing one or more heavy atoms.