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
Author:
Affiliation:
1. Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp970052j
Reference47 articles.
1. Variational transition-state theory and semiclassical tunnelling calculations with interpolated corrections: a new approach to interfacing electronic structure theory and dynamics for organic reactions
2. Dual-Level Reaction-Path Dynamics (the /// Approach to VTST with Semiclassical Tunneling). Application to OH + NH3 .fwdarw. H2O + NH2
3. Deuterium Kinetic Isotope Effects and Their Temperature Dependence in the Gas-Phase SN2 Reactions X- + CH3Y .fwdarw. CH3X + Y- (X, Y = Cl, Br, I)
4. Factors Affecting Competitive Ion−Molecule Reactions: ClO- + C2H5Cl and C2D5Cl via E2 and SN2 Channels
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