Marcus, R. A. (1979) Vibrational nonadiabaticity and tunneling effects in transition state theory. Journal of Physical Chemistry, 83 (1). pp. 204-207. ISSN 0022-3654. doi:10.1021/j100464a027. https://resolver.caltech.edu/CaltechAUTHORS:20150810-162529916
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Abstract
The usual quantum mechanical derivation of transition state theory is a statistical one (a quasi-equilibrium is assumed) or dynamical. The typical dynamical one defines a set of internal states and assumes vibrational adiabaticity. Effects of nonadiabaticity before and after the transition state are included in the present derivation, assuming a classical treatment of the reaction coordinate. The relation to a dynamical derivation of classical mechanical transition state theory is described, and tunneling effects are considered.
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| Additional Information: | © 1979 American Chemical Society. (Received September 18, 1978) It is a pleasure to acknowledge support of this research by a grant from the National Science Foundation. Publication costs assisted by the California Institute of Technology. | |||||||||
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| Issue or Number: | 1 | |||||||||
| DOI: | 10.1021/j100464a027 | |||||||||
| Record Number: | CaltechAUTHORS:20150810-162529916 | |||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20150810-162529916 | |||||||||
| Official Citation: | Vibrational nonadiabaticity and tunneling effects in transition state theory R. A. Marcus The Journal of Physical Chemistry 1979 83 (1), 204-207 DOI: 10.1021/j100464a027 | |||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
| ID Code: | 59375 | |||||||||
| Collection: | CaltechAUTHORS | |||||||||
| Deposited By: | George Porter | |||||||||
| Deposited On: | 11 Aug 2015 15:26 | |||||||||
| Last Modified: | 10 Nov 2021 22:19 |
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