Marcus, R. A. and Coltrin, Michael E. (1977) A new tunneling path for reactions such as H+H_2→H_2+H. Journal of Chemical Physics, 67 (6). pp. 2609-2613. ISSN 0021-9606. doi:10.1063/1.435172. https://resolver.caltech.edu/CaltechAUTHORS:20120808-095605393
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Abstract
The standard tunneling path in transition state theory for reactions such as H+H_2→H_2+H has been the so‐called reaction path, namely the path of steepest ascent to the saddle point. This path is now known to give numerical results for the reaction probability which are in disagreement with the exact quantum mechanical ones by an order of magnitude at low tunneling energies. A new tunneling path corresponding to a line of vibrational endpoints is proposed. It is much shorter and is shown to give results in agreement with the quantum ones to within about a factor of two. A semiclassical basis for choosing this new path is given.
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| Additional Information: | © 1977 American Institute of Physics. Received 20 May 1977. Online Publication Date: 26 August 2008. Supported by a grant from the National Science Foundation. | |||||||||
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| Issue or Number: | 6 | |||||||||
| Classification Code: | PACS: 82.20.Db | |||||||||
| DOI: | 10.1063/1.435172 | |||||||||
| Record Number: | CaltechAUTHORS:20120808-095605393 | |||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20120808-095605393 | |||||||||
| Official Citation: | A new tunneling path for reactions such as H+H2→H2+H R. A. Marcus and Michael E. Coltrin J. Chem. Phys. 67, 2609 (1977); http://dx.doi.org/10.1063/1.435172 | |||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
| ID Code: | 33010 | |||||||||
| Collection: | CaltechAUTHORS | |||||||||
| Deposited By: | Ruth Sustaita | |||||||||
| Deposited On: | 08 Aug 2012 17:06 | |||||||||
| Last Modified: | 09 Nov 2021 21:31 |
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