✦ LIBER ✦

Cumulative reaction probabilities for H+H2→H2+H from a knowledge of the anharmonic force field

✍ Scribed by Michael J. Cohen; Nicholas C. Handy; Rigoberto Hernandez; William H. Miller

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 696 KB
Volume: 192
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85491-r

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✦ Synopsis

In an earlier publication, the authors showed how knowledge of a quartic force field expanded about a transition state can be used to obtain transition state theory tunneling probabilities. Thus coupling between the reaction mode and other modes is included in this second-order perturbation theory approach. Here we study the very anharmonic reaction H + Hz-t H2 + H and show that even in this extreme case, there is reasonable agreement between the cumulative reaction probabilities calculated by this semiclassical approach, and full quantum calculations.

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