Polar representation of the (relaxed) potential energy function: The reaction plane and the cone of reaction

I. Schechter, R. D. Levine*, R. B. Bernstein

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

For dynamical stereochemistry it is useful to examine the reaction path for different approach angles. We discuss the simplest representation of such input - that of the energy relief on the "reaction plane". At every distance of the attacking atom to the center of mass of the diatomic molecule and every angle of approach, it provides the minimal potential energy of the three-atom system. A plane at a given total energy E partitions the region around the molecule into cone(s) of acceptance where reaction (in classical mechanics) is possible and complementary region(s) representing the cone(s) of nonreaction. Examples illustrating different aspects of chemical behavior are provided by using potential energy functions of good quality. The systems considered include O(3P) + HCl, H + O2, Li + HF, and H + Cl2. The limitations of the representation are noted and possible refinements are indicated.

Original languageEnglish
Pages (from-to)5466-5471
Number of pages6
JournalJournal of Physical Chemistry
Volume91
Issue number21
DOIs
StatePublished - 1987
Externally publishedYes

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