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Energy weighted maximum overlap in magnetic fields applications to electron spin resonance problems
Author(s) -
Dalgård Esper,
Linderberg Jan
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.560090834
Subject(s) - radical , atomic orbital , bromine , spin (aerodynamics) , electron , chlorine , homogeneous , magnetic field , energy (signal processing) , atomic physics , chemistry , nuclear magnetic resonance , physics , statistical physics , quantum mechanics , thermodynamics , organic chemistry
Features of the energy weighted maximum overlap (ewmo) model in the presence of a homogeneous magnetic field are analyzed with the view of determining g tensors. London orbitals are used to ensure translational invariance of the results. Several radicals are studied and satisfactory agreement is found between calculated and observed g tensors. These results and previously published ones are used to discuss the possible structure of certain chlorine and bromine oxide radicals.