Acta Phys. -Chim. Sin. ›› 1994, Vol. 10 ›› Issue (09): 818-824.doi: 10.3866/PKU.WHXB19940910

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Quantum Dynamics Calculations in Reaction of Cl with H2 on SPK Potential Energy Surface

Zhao Mei-Shan   

  1. The James Franck Institute,The University of Chicago,Chicago,Illinois 60637,USA
  • Received:1993-03-12 Revised:1994-01-27 Published:1994-09-15
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Abstract:

Accurate three-dimensional quantum dynamics calculations of state-to-state reactive probabilities for reaction Cl+H2→HCl+H2 for J=0 are carried out on the SPK potential energy surface based on both of the generalized Newton variational principle (GNVP) and the method of moment for amplitude density (MMAD) over a total reaction energy range from 9 to 16 kcal•mol-1. The results of calculations are compared between variational GNVP and nonvariational MMAD. An additional calculation is performed on total reaction energy at 19 kcal•mol-1. A simple comparison between SPK and GQQ surfaces well as to the result from hyperspherical close-coupling calculations is also presented.

Key words: Variational, SPK surface, Reactance matrix, Scattering matrix, Reactive probability