Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Evaluation of Microcanonical Rate Constants by Semiclassical Boundary Conditions : Early Asymptotic Analysis

  • Sungyul Lee (Department of Chemistry, College of Natural Sciences, Kyunghee University)
  • Published : 1992.10.20
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Abstract

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 + $H_2$ reaction. Implications of the procedure in multi-dimensional systems are discussed.

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