Theoretical study of electrophilic addition: O(3P)+C 2H4

M. Dupuis, J. J. Wendoloski, T. Takada, W. A. Lester

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Abstract

Ab initio Hartee-Fock (HF) and multiconfiguration Hartee-Fock (MCHF) calculations have been carried out to characterize the reactants, transition state, and products of the electrophilic addition of O(3P) to the π bond of ethylene. The results show that the diradical product CH 2CH2O is stable with respect to the reactants. The transition state has Cs symmetry, not C2v with the oxygen atom localized on one of the two double-bond C atoms.

Original languageEnglish
Pages (from-to)481-487
Number of pages7
JournalThe Journal of Chemical Physics
Volume76
Issue number1
DOIs
Publication statusPublished - Jan 1 1982

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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