Improved Dual-Level Direct Dynamics Method for Reaction Rate Calculations with Inclusion of Multidimensional Tunneling Effects and Validation for the Reaction of H with trans-N2H2
- 1 May 1997
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 101 (20) , 3808-3814
- https://doi.org/10.1021/jp970052j
Abstract
No abstract availableKeywords
This publication has 40 references indexed in Scilit:
- General method for removing resonance singularities in quantum mechanical perturbation theoryThe Journal of Chemical Physics, 1996
- Quantum Mechanical Rate Coefficients for the Cl + H2 ReactionThe Journal of Physical Chemistry, 1996
- Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensionsJournal of the American Chemical Society, 1993
- MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theoryComputer Physics Communications, 1993
- 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
- From Force Fields to Dynamics: Classical and Quantal PathsScience, 1990
- Incorporation of quantum effects in generalized-transition-state theoryThe Journal of Physical Chemistry, 1982
- Generalized transition state theory. Bond energy-bond order method for canonical variational calculations with application to hydrogen atom transfer reactionsJournal of the American Chemical Society, 1979
- Exact tunneling calculationsJournal of the American Chemical Society, 1971