Comments on two treatments of symmetry rules in chemical reactions

Horia Metiu, George C Schatz, John Ross

Research output: Contribution to journalArticle

1 Citation (Scopus)

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
JournalJournal of Chemical Physics
Volume79
Issue number6
Publication statusPublished - 1983

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Electronic states
Chemical reactions
chemical reactions
symmetry
electronics
matrices

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Comments on two treatments of symmetry rules in chemical reactions. / Metiu, Horia; Schatz, George C; Ross, John.

In: Journal of Chemical Physics, Vol. 79, No. 6, 1983, p. 2854-2856.

Research output: Contribution to journalArticle

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