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Vibrational nonadiabaticity and tunneling effects in transition state theory

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.

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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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Marcus, R. A.0000-0001-6547-1469
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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Arthur Amos Noyes Laboratory of Chemical Physics5888
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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
Deposited By: George Porter
Deposited On:11 Aug 2015 15:26
Last Modified:10 Nov 2021 22:19

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