Complete active space valence bond method applied to chemical reactions

Haruyuki Nakano, Kenichi Nakayama, Kimihiko Hirao

研究成果: Contribution to journalArticle査読

7 被引用数 (Scopus)

抄録

A complete active space valence bond (CASVB) method with orthogonal and non-orthogonal orbitals is applied to the collinear exchange reaction H + H2 → H2 + H and the unimolecular dissociation H2CO → H2 + CO. The bond nature during the reactions is analyzed using the occupation number (weight) of the valence bond resonance structures. The CASVB descriptions with orthogonal and non-orthogonal orbitals give a similar picture, although the ratio of covalent vs. ionic bonds are quite different. In the H2CO → H2 + CO reaction, the CH bond dissociation and HH bond formation occur after passing through the transition state. CASVB gives a clear understanding of reaction mechanisms in terms of competing bonding schemes whose weights change along the intrinsic reaction coordinate.

本文言語英語
ページ(範囲)55-69
ページ数15
ジャーナルJournal of Molecular Structure: THEOCHEM
461-462
DOI
出版ステータス出版済み - 4 2 1999
外部発表はい

All Science Journal Classification (ASJC) codes

  • 生化学
  • 凝縮系物理学
  • 物理化学および理論化学

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