引用本文:
赵梅山. SPK势能面上Cl和H2反应的量子动力学计算[J]. 物理化学学报,
1994, 10(09): 818-824.
doi:
10.3866/PKU.WHXB19940910
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
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
SPK势能面上Cl和H2反应的量子动力学计算
English
Quantum Dynamics Calculations in Reaction of Cl with H2 on SPK Potential Energy Surface
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.
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Key words:
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Variational
- / SPK surface
- / Reactance matrix
- / Scattering matrix
- / Reactive probability
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