A new direct ab initio dynamics method for calculating thermal rate constants from density functional theory
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.468299
Reference57 articles.
1. A directab initiodynamics approach for calculating thermal rate constants using variational transition state theory and multidimensional semiclassical tunneling methods. An application to the CH4+H↔CH3+H2reaction
2. Criterion of minimum state density in the transition state theory of bimolecular reactions
3. Critical tests of variational transition state theory and semiclassical tunneling methods for hydrogen and deuterium atom transfer reactions and use of the semiclassical calculations to interpret the overbarrier and tunneling dynamics
4. POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomics
5. Self-Consistent Equations Including Exchange and Correlation Effects
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