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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 13, Number 5
BKCSDE 13(5)
May 20, 1992 

Evaluation of Microcanonical Rate Constants by Semiclassical Boundary Conditions : Early Asymptotic Analysis
Sungyul Lee
An approximate scheme for evaluating total reaction probability is proposed. Semiclassical boundary conditions are imposed well before the asymptotic region in the reactant and product channels to calculate the Green's function and its derivatives. Propagations are confined to a limited regime near the activated complex. Calculations are made for one dimensional Eckart barrier model of H + H2 reaction. Implications of the procedure in multi-dimensional systems are discussed.
538 - 541
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