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

Chatfield, DC, Truhlar, DG, Schwenke, DW. (1991). Benchmark calculations of thermal reaction rates. I. Quantal scattering theory . JOURNAL OF CHEMICAL PHYSICS, 94(3), 2040-2044. 10.1063/1.459925

cited authors

  • Chatfield, DC; Truhlar, DG; Schwenke, DW

authors

abstract

  • The thermal rate coefficient for the prototype reaction H + H 2→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. © 1991 American Institute of Physics.

publication date

  • January 1, 1991

published in

Digital Object Identifier (DOI)

start page

  • 2040

end page

  • 2044

volume

  • 94

issue

  • 3