✦ LIBER ✦

On nonadiabatic transition state theory

✍ Scribed by Francis J. McLafferty; Thomas F. George

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 559 KB
Volume: 37
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)80163-7

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✦ Synopsis

A nonseparable semiclassical transition state approximation for reactions involving more than one eiectronic surface is rugestcd. The single surface formulation in terms of quasiprobabi!ity distributions used by Miller is discussed along with 3 sepxable semiclassical approximation for the nonadhbatic rate sugested in the Soviet literature. A thermally weraged nonadiabatic rate is defined, and a semiclassiclil appro&mation is presented, wherein the surface through which flux is calculated in the transition state approach is determ'aed by :Iie intersection of adiabatic electronic rurf~es viewed as functions of imaginary (or compteu) time.

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