New Developments in Semiclassical Transition-State Theory
نویسندگان
چکیده
منابع مشابه
Semiclassical transition state theory. A new perspective
The semiclassical transition state theory (SCTST) introduced by Miller, Hemandez, Handy, Jayatilaka and Willetts requires the inversion of an (effectively integrable) Hamiltonian with respect to the action of the reactive coordinate. It is shown that the inversion may be avoided in computing the thermal rate constant; the resulting expression also provides an appealing link to conventional tran...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2019
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.9b01987