Formaldehyde: Ab initio MCSCF+Cl transition state for H2CO→ CO+H2 on the S0 surface

Michel Dupuis, W. A. Lester, B. H. Lengsfield, B. Liu

Research output: Contribution to journalArticle

88 Citations (Scopus)

Abstract

Ab initio multiconfiguration self-consistent field (MCSCF) and configuration interaction (CI) calculations have yielded an activation energy of 80.9±3.0 kcal/mol for the dissociation of formaldehyde to H2 and CO on the ground state potential energy surface. The error limits are estimates based on an analysis of the effects of one-particle basis set, electron correlation, and transition state structure on the activation energy. Accurate structures and harmonic frequencies are presented for H 2CO(X1A1) and the transition state.

Original languageEnglish
Pages (from-to)6167-6173
Number of pages7
JournalJournal of Chemical Physics
Volume79
Issue number12
Publication statusPublished - 1983

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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