Complete active space valence bond (CASVB) method and its application to chemical reactions

Haruyuki Nakano, Kazushi Sorakubo, Kenichi Nakayama, Kimihiko Hirao

Research output: Contribution to journalReview article

7 Citations (Scopus)

Abstract

The complete active space valence bond (CASVB) method is an approach for interpreting complete active space self-consistent field (CASSCF) wave functions by means of valence bond resonance structures built on atom-like localized orbitals. The transformation from CASSCF to CASVB wave functions does not change the variational space, and thus it is done without loss of information on the total energy and wave function. In the present article, some applications of the CASVB method to chemical reactions are reviewed following a brief introduction to this method: unimolecular dissociation reaction of formaldehyde, H2CO → H2+CO, and hydrogen exchange reactions, H2+X → H+HX (X=F, Cl, Br, and I).

Original languageEnglish
Pages (from-to)55-77
Number of pages23
JournalTheoretical and Computational Chemistry
Volume10
Publication statusPublished - Jan 1 2002

Fingerprint

Wave functions
Chemical reactions
chemical reactions
valence
wave functions
Carbon Monoxide
Formaldehyde
self consistent fields
Hydrogen
Atoms
formaldehyde
dissociation
orbitals
hydrogen
atoms

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Complete active space valence bond (CASVB) method and its application to chemical reactions. / Nakano, Haruyuki; Sorakubo, Kazushi; Nakayama, Kenichi; Hirao, Kimihiko.

In: Theoretical and Computational Chemistry, Vol. 10, 01.01.2002, p. 55-77.

Research output: Contribution to journalReview article

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