Generalized spin density functional study of radical reactions

被引：17

作者：

Yamanaka, S ^{[1
]}

Ohsaku, T ^{[1
]}

Yamaki, D ^{[1
]}

Yamaguchi, K ^{[1
]}

机构：

[1] Osaka Univ, Grad Sch Sci, Dept Chem, Toyonaka, Osaka 5600043, Japan

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2003年 / 91卷 / 03期

关键词：

generalized spin density functional theory; multireference density functional theory; spin-inversion process; radical reaction;

D O I：

10.1002/qua.10403

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2002 Wiley Periodicals, Inc.

引用

页码：376 / 383

页数：8

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