Ab Initio Reaction Rate Constants Computed Using Semiclassical Transition-State Theory: HO + H2 → H2O + H and Isotopologues
Author:
Affiliation:
1. Department of Atmospheric, Oceanic and Space Sciences, University of Michigan, Ann Arbor, Michigan 48109-2143, United States
2. Department of Chemistry and Biochemistry, The University of Texas, Austin, Texas 78712-0165, United States
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp2022743
Reference60 articles.
1. The chemical kinetics and dynamics of the prototypical reaction: OH + H2 → H2O + H
2. The Dynamics of the H+H2O Reaction
3. A practical implementation of semi-classical transition state theory for polyatomics
4. Semiclassical limit of quantum mechanical transition state theory for nonseparable systems
5. Semi-classical theory for non-separable systems:. Construction of “good” action-angle variables for reaction rate constants
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