Benchmark calculations of thermal reaction rates. I. Quantal scattering theory

David C. Chatfield; Donald G Truhlar; David W. Schwenke

doi:10.1063/1.459925

Abstract

1 min read

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.

Discussion(0)

No comments yet. Be the first to comment.

Benchmark calculations of thermal reaction rates. I. Quantal scattering theory

Abstract

Discussion(0)

Related publications

Benchmark calculations of thermal reaction rates. II. Direct calculation of the flux autocorrelation function for a canonical ensemble

Accurate quantum mechanical reaction probabilities for the reaction O+H2→OH+H

Transition State Resonances in the Reaction Cl + H<sub>2</sub> → HCl + H

State-selected chemical reaction dynamics at the <i>S</i> matrix level: Final-state specificities of near-threshold processes at low and high energies

Improved techniques for outgoing wave variational principle calculations of converged state-to-state transition probabilities for chemical reactions

Related publications

Article1991
Benchmark calculations of thermal reaction rates. II. Direct calculation of the flux autocorrelation function for a canonical ensemble
Article1991

Article1987
Accurate quantum mechanical reaction probabilities for the reaction O+H2→OH+H
Article1987

Article1999
Transition State Resonances in the Reaction Cl + H<sub>2</sub> → HCl + H
Article1999

Article1992
State-selected chemical reaction dynamics at the <i>S</i> matrix level: Final-state specificities of near-threshold processes at low and high energies
Article1992

Article1991
Improved techniques for outgoing wave variational principle calculations of converged state-to-state transition probabilities for chemical reactions
Article1991