Evaluation of microcanonical rate constants for bimolecular reactions by path integral techniques
- 15 September 1985
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 83 (6) , 2972-2975
- https://doi.org/10.1063/1.449200
Abstract
An expression for the microcanonical rate constant that can be conveniently evaluated by path integral techniques is proposed. The efficacy of the method is illustrated by obtaining accurate transmission probabilities as a function of energy for a particle tunneling through an Eckart barrier. The application of the method to systems involving many degrees of freedom is discussed.Keywords
This publication has 17 references indexed in Scilit:
- Dynamic correlation functions in quantum systems: A Monte Carlo algorithmPhysical Review B, 1983
- Reaction-path dynamics for polyatomic systemsThe Journal of Physical Chemistry, 1983
- Chapter 5 The Distribution of Energy in the Products of Simple ReactionsPublished by Elsevier ,1983
- Stochastic Method for the Numerical Study of Lattice FermionsPhysical Review Letters, 1982
- Semiclassical tunneling calculationsThe Journal of Physical Chemistry, 1979
- Mechanism of Pd(II) reduction with benzene in sulfuric acid. π-Complexes of benzene with Pd(II) and Pd(I)Reaction Kinetics, Mechanisms and Catalysis, 1979
- Quantum mechanical reactive scattering for three-dimensional atom plus diatom systems. II. Accurate cross sections for H+H2The Journal of Chemical Physics, 1976
- Quantum mechanical reactive scattering for three-dimensional atom plus diatom systems. I. TheoryThe Journal of Chemical Physics, 1976
- Unified statistical model for ’’complex’’ and ’’direct’’ reaction mechanismsThe Journal of Chemical Physics, 1976
- Quantum mechanical reactive scattering: An accurate three-dimensional calculationThe Journal of Chemical Physics, 1975