MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory
- 1 April 1993
- journal article
- Published by Elsevier BV in Computer Physics Communications
- Vol. 75 (1-2), 143-159
- https://doi.org/10.1016/0010-4655(93)90172-9
Abstract
No abstract availableKeywords
This publication has 51 references indexed in Scilit:
- POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomicsComputer Physics Communications, 1992
- Direct dynamics calculations with NDDO (neglect of diatomic differential overlap) molecular orbital theory with specific reaction parametersThe Journal of Physical Chemistry, 1991
- POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction ratesComputer Physics Communications, 1987
- Test of variational transition state theory and the least-action approximation for multidimensional tunneling probabilities against accurate quantal rate constants for a collinear reaction involving tunneling into an excited stateThe Journal of Chemical Physics, 1985
- Incorporation of quantum effects in generalized-transition-state theoryThe Journal of Physical Chemistry, 1982
- Generalized transition state theory. Quantum effects for collinear reactions of hydrogen molecules and isotopically substituted hydrogen moleculesThe Journal of Physical Chemistry, 1979
- Generalized transition state theory. Classical mechanical theory and applications to collinear reactions of hydrogen moleculesThe Journal of Physical Chemistry, 1979
- Exact tunneling calculationsJournal of the American Chemical Society, 1971
- Vibrationally Adiabatic Model for the Dynamics of H+H2 SystemsThe Journal of Chemical Physics, 1970
- Analytical Mechanics of Chemical Reactions. III. Natural Collision CoordinatesThe Journal of Chemical Physics, 1968