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Comparison of variational RRKM theory with quantum scattering theory for the Ne+H+2→NeH++H reaction

✍ Scribed by Joel D. Kress; Stephen J. Klippenstein

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 443 KB
Volume: 195
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85554-n

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✦ Synopsis

A comparison between variational RRKM theory and three-dimensional quantum scattering theory calculations of the cumulative reaction probability for the Ne + Hz +NeH+ +H reaction is presented. Total angular momentum J=O is considered with the energy ranging from the threshold for reaction (0.7 144 eV ) up to 1.1 eV. The variational RRKM theory calculations indicate the simultaneous presence of two separate transition state regions throughout the full energy range. Calculations which consider only the long range transition state overestimate the cumulative reaction probability. The agreement with Gaussian averaged scattering theory results is improved when statistical assumptions for the probability of oscillations from one transition state to the other are implemented.

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