Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
Electronic Spin Alignment in Free Radical Reactions
Katsuhisa OhtaRyousei Kawa-ai
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1993 Volume 66 Issue 11 Pages 3175-3184

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Abstract

Classical spin alignment in radical reactions is studied by the GSF-HF wave function in H3 model system. The GSF-HF wave function introduces a simple classical picture of electronic spins directly and leads to the classical Heisenberg model. The instability of various spin alignments is studied on the GSF-HF electronic energy surface. In compensation for the classical spin freedom, the GSF-HF method does not satisfy quantum mechanical spin-symmetry. The GSF-HF wave function is analyzed with a projection operator constructed by a full-CI wave function.

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© 1993 The Chemical Society of Japan
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