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Generalized spin density functional study of radical reactions
Author(s) -
Yamanaka S.,
Ohsaku T.,
Yamaki D.,
Yamaguchi K.
Publication year - 2002
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.10403
Subject(s) - density functional theory , chemistry , molecule , spin density , degeneracy (biology) , spin (aerodynamics) , triplet state , spin states , ground state , computational chemistry , atomic physics , physics , thermodynamics , condensed matter physics , inorganic chemistry , bioinformatics , organic chemistry , biology
The generalized spin orbital (GSO) density functional theory (DFT) is applied to the radical reaction involving spin inversion. Along the ground‐state path for the cleavage of oxygen molecule, GSO–DFT solutions simulate the intercrossing change from triplet oxygen molecule to two triplet oxygen atoms through helical spin density wave, indicating the importance of GSO treatment of DFT. Numerical results are discussed in relation to the relativistic effects of the realistic oxidation reaction of other species, together with the near‐degeneracy effects discussed in relation to the multireference DFT. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003