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Semiclassical Theory for Non-Separable Systems: Construction of ''Good'' Action-Angle Variables for Reaction Rate Constants

Conference ·
OSTI ID:7356858
 [1]
  1. Lawrence Berkeley Laboratory (LBL), Berkeley, CA (United States); University of California, Berkeley, CA (United States); University Chemical Laboratory, Cambridge (United Kingdom)
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A semiclassical expression for bimolecular rate constants for reactions which have a single activation barrier is obtained in terms of the ''good'' action variables of the (classical) Hamiltonian that are associated with the saddle point region of the potential energy surface. The formulae apply to nonseparable as well as separable saddle points.
Research Organization:
University of California, Berkeley, CA (United States); Lawrence Berkeley Laboratory (LBL), Berkeley, CA (United States)
Sponsoring Organization:
US Energy Research and Development Administration (ERDA)
DOE Contract Number:
W-7405-ENG-48
OSTI ID:
7356858
Report Number(s):
LBL--4991; CONF-760901-3
Country of Publication:
United States
Language:
English

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