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Computational studies of reactive/non-reactive branching ratios for a simple model system

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
41
Issue
1
Identifiers
DOI: 10.1016/0009-2614(76)85232-3
Disciplines
  • Physics

Abstract

Abstract Reactive/non-reactive branching ratios and the energy distribution in both branches were computed using analytical classical mechanics for an idealized collinear collision. The trajectory generated branching ratios are compared with the predictions of an information theoretic approach assuming only knowledge of the products state distribution. Over a wide range of variations in energy distribution in the reactants, vibrational energy spacings and the major topography of the potential energy surface it is found that the information theoretic branching ratio is invariably in qualitative accord with the direct computation.

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