Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

8-1996

Journal or Book Title

Journal of Physical Chemistry

Volume

100

Issue

32

First Page

13575

Last Page

13587

DOI

10.1021/jp960781j

Abstract

We present a new potential energy surface (called G3) for the chemical reaction Cl + H2 → HCl + H. The new surface is based on a previous potential surface called GQQ, and it incorporates an improved bending potential that is fit to the results of ab initio electronic structure calculations. Calculations based on variational transition state theory with semiclassical transmission coefficients corresponding to an optimized multidimensional tunneling treatment (VTST/OMT, in particular improved canonical variational theory with least-action ground-state transmission coefficients) are carried out for nine different isotopomeric versions of the abstraction reaction and six different isotopomeric versions of the exchange reaction involving the H, D, and T isotopes of hydrogen, and the new surface is tested by comparing these calculations to available experimental data. The theoretical data are also used to investigate the equilibrium constant and the branching ratio for the reverse reaction, and calculations of these quantities are compared to the available experimental and theoretical data.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry 100 (1996): 13575, doi:10.1021/jp960781j. Copyright 1996 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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