Symmetry selection rules for reaction mechanisms: A practical formulation for the generation of symmetry-allowed mechanisms and applications

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. Show more