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.
Keywords
ChemistryQuantum tunnellingQuantum mechanicsPhysics
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Publication Info
- Year
- 1979
- Type
- article
- Volume
- 83
- Issue
- 1
- Pages
- 204-207
- Citations
- 29
- Access
- Closed
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Cite This
R. A. Marcus
(1979).
Vibrational nonadiabaticity and tunneling effects in transition state theory.
The Journal of Physical Chemistry
, 83
(1)
, 204-207.
https://doi.org/10.1021/j100464a027
Identifiers
- DOI
- 10.1021/j100464a027