POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates
- 31 October 1987
- journal article
- Published by Elsevier BV in Computer Physics Communications
- Vol. 47 (1), 91-102
- https://doi.org/10.1016/0010-4655(87)90069-5
Abstract
No abstract availableKeywords
This publication has 38 references indexed in Scilit:
- Evaluation of dynamical approximations for calculating the effect of vibrational excitation on reaction rates. O + H2(n = 0,1) .tautm. OH(n = 0,1) + HThe Journal of Physical Chemistry, 1986
- Generalized transition state theory and least-action tunneling calculations for the reaction rates of atomic hydrogen(deuterium) + molecular hydrogen(n = 1) .fwdarw. molecular hydrogen(hydrogen deuteride) + atomic hydrogenThe Journal of Physical Chemistry, 1985
- Current status of transition-state theoryThe Journal of Physical Chemistry, 1983
- Additions and Corrections - Incorporation of Quantum Effects in Generalized-Transition-State TheoryThe Journal of Physical Chemistry, 1983
- Reaction-path interpolation models for variational transition state theoryThe Journal of Chemical Physics, 1983
- Incorporation of quantum effects in generalized-transition-state theoryThe Journal of Physical Chemistry, 1982
- Transition State TheoryAnnual Review of Physical Chemistry, 1981
- Generalized transition state theory. Quantum effects for collinear reactions of hydrogen molecules and isotopically substituted hydrogen moleculesThe Journal of Physical Chemistry, 1979
- Exact tunneling calculationsJournal of the American Chemical Society, 1971
- Analytical Mechanics of Chemical Reactions. III. Natural Collision CoordinatesThe Journal of Chemical Physics, 1968