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Citation: Zhao Mei-Shan. Quantum Dynamics Calculations in Reaction of Cl with H₂ on SPK Potential Energy Surface[J]. Acta Physico-Chimica Sinica, ;1994, 10(09): 818-824. doi: 10.3866/PKU.WHXB19940910 shu

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 Chica ,Chica ,Illinois 60637,USA

Received Date: 12 March 1993
Available Online: 15 September 1994

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.
- Variational,
- SPK surface,
- Reactance matrix,
- Scattering matrix,
- Reactive probability
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Quantum Dynamics Calculations in Reaction of Cl with H2 on SPK Potential Energy Surface

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