Benchmark calculations of thermal reaction rates. I. Quantal scattering theory
- 1 February 1991
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 94 (3) , 2040-2044
- https://doi.org/10.1063/1.459925
Abstract
The thermal rate coefficient for the prototype reaction H+H2→H2+H with zero total angular momentum is calculated by summing, averaging, and numerically integrating state‐to‐state reaction probabilities calculated by time‐independent quantum‐mechanical scattering theory. The results are very carefully converged with respect to all numerical parameters in order to provide high‐precision benchmark results for confirming the accuracy of new methods and testing their efficiency.Keywords
This publication has 20 references indexed in Scilit:
- Benchmark calculations of thermal reaction rates. II. Direct calculation of the flux autocorrelation function for a canonical ensembleThe Journal of Chemical Physics, 1991
- A reevaluation of the H3 potentialChemical Physics Letters, 1990
- Quantum reactive scattering via the S-matrix version of the Kohn variational principle: Differential and integral cross sections for D+H2 →HD+HThe Journal of Chemical Physics, 1989
- Comparison of classical simulations of the H + H2 reaction to accurate quantum mechanical state-to-state partial cross sections with total angular momenta J = 0-4 and to experiment for all JJournal of the American Chemical Society, 1989
- Quantum mechanical algebraic variational methods for inelastic and reactive molecular collisionsThe Journal of Physical Chemistry, 1988
- Variational basis-set calculations of accurate quantum mechanical reaction probabilitiesThe Journal of Physical Chemistry, 1987
- Convergence of ℒ2 methods for scattering problemsThe Journal of Chemical Physics, 1987
- The reactive flux correlation function for collinear reactions H + H2, Cl + HCl and F + H2Faraday Discussions of the Chemical Society, 1987
- Rapid convergence of discrete-basis representations of the amplitude density for quantal scattering calculationsChemical Physics Letters, 1986
- Quantum mechanical transition state theory and a new semiclassical model for reaction rate constantsThe Journal of Chemical Physics, 1974