Symmetry selection rules for reaction mechanisms

A practical formulation for the generation of symmetry-allowed mechanisms and applications

Alison Rodger*, Pieter E. Schipper

*Corresponding author for this work

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

In a previous paper, the symmetry selection rules for reaction mechanisms were formally developed as a two-stage procedure. The first stage (classical selection rules) determines the mechanisms which are strictly symmetry-allowed, whereas the second stage (state selection rules) determines the relative probabilities of the mechanisms, in the context of a Bader-Pearson analysis of the PE surface, which are allowed in the first stage. In this paper, the classical selection stage is developed in terms of a practical procedure for generating reaction mechanisms, and applied to a range of reactions to highlight the utility of the procedure.

Original languageEnglish
Pages (from-to)189-195
Number of pages7
JournalJournal of Physical Chemistry
Volume91
Issue number1
Publication statusPublished - 1987
Externally publishedYes

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