Generalized spin density functional study of radical reactions

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.