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Angular momentum dependence of variational transition states for selected association reactions

โœ Scribed by Eric E. Aubanel; David M. Wardlaw

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
517 KB
Volume
167
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The total angular momentum dependence of variational transition states for several reactions without a potential energy barrier on the minimum energy path is illustrated. High-pressure thermal rate constants for Li+ -C (CH3)20+Li+(CH3)20 and Li+ +H,O+Li+( H20) from 200 to 1000 K are obtained from flexible transition-state theory (FTST), with potential functions of Coriongiu, Clementi, Pretsch and Simon and of Clementi and Popkie, respectively. For Li* (H,O) the canonically determined rate constants are 20-50% higher than the microcanonically determined ones, and for Li+ (CH,)20 ;2: 55% higher. These differences are attributed to the strong dependence of the transition states on total angular momentum.

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