Comments on two treatments of symmetry rules in chemical reactions

Horia Metiu, George C. Schatz, John Ross

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Abstract

In this paper we compare a recently presented approach to the determination of symmetry rules for chemical reactions based on adiabatic electronic states to earlier work in which a quasiadiabatic representation was used. The adiabatic approach is shown not to lead directly to Woodward-Hoffmann symmetry rules, and a number of the conclusions of the adiabatic work are shown to be incorrect and inconsistent. An indirect approach for deriving the Woodward-Hoffman rules in the adiabatic representation is presented which uses the connection between the adiabatic and quasiadiabatic representations to relate barrier height to the quasiadiabatic electronic matrix elements.

Original languageEnglish
Pages (from-to)2854-2856
Number of pages3
JournalThe Journal of Chemical Physics
Volume79
Issue number6
DOIs
Publication statusPublished - Jan 1 1983

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ASJC Scopus subject areas

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

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