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A mixed quantal/classical study of the reaction OH + H2 → H2O + H

✍ Scribed by N. Balakrishnan; G.D. Billing

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
630 KB
Volume
233
Category
Article
ISSN
0009-2614

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✦ Synopsis

An improved version of a recently reported semiclassical wavepacket approach is used to compute initial state selected total integral cross sections as well as thermal rate constants for the reaction OH+H2 ---* H20+H. The method involves treating the diatomic vibrations as well as their relative translational motion quantum mechanically by solving the time-dependent Schrfdinger equation. The rotational motion is described classically. The computed initial state selected total reaction cross section and rate constants are in satisfactory agreement with the recently reported six-dimensional wavepacket results of Zhang and Zhang. Computed thermal rate constants are in good agreement with the six-dimensional quantal results of Manthe et al. but roughly a factor of three higher than the experimental results at 300 K.

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