The calculation of kinetic isotope effects based on a single reaction path
- Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431 (United States)
In this paper we propose a new method for calculating kinetic isotope effects without calculating a separate reaction path for each isotopically substituted species. The new method yields reasonable kinetic isotope effects from calculations using the same reaction path for all isotopic variations. The method is tested by carrying out variational transition state theory calculations, including multidimensional tunneling contributions, for the reactions OH+H{sub 2}{r_arrow}H{sub 2}O+H, CH{sub 3}+H{sub 2}{r_arrow}CH{sub 4}+H, and H+H{sub 2}{r_arrow}H{sub 2}+H and nine deuterium-substituted isotopologs of these reactions. The results are very encouraging. {copyright} {ital 1998 American Institute of Physics.}
- OSTI ID:
- 659306
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 15 Vol. 109; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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