Acta Chimica Sinica ›› 1990, Vol. 48 ›› Issue (8): 731-736.     Next Articles

Original Articles

氢原子共线交换反应的动力学计算I.Cl与HCl反应几率的振荡现象研究

居冠之;陈德展   

  1. 山东大学化学院理论化学研究室;山东师范大学化学系
  • 出版日期:1990-08-15 发布日期:1990-08-15

Quantum calculations on the collinear reaction Cl+HCl. I study on oscillations of the reaction

JU GUANZHI;CHEN DEZHAN   

  • Online:1990-08-15 Published:1990-08-15

for the collinear reaction Cl + HCl (v ?3) ?ClH (v' ?3) to Cl using hyperspherical coordinates. An LEPS potential energy surface with a shallow well depth of -3.22 kJ/mol was used in the calcns. The state-to-state reaction probabilities were calculated The diagonal (v = v') reaction probabilities dominate over the off-diagonal (v ?v') reaction probabilities and the largest off-diagonal reaction probability is <0.1. The reaction probabilities show oscillations as a function of energy. Dynamic resonances are more pronounced for the potential energy surface with a well.

Key words: REACTION MECHANISM, REACTION KINETICS, CHLORINE, QUANTUM CHEMISTRY, EXCHANGE REACTION, HYDROGEN CHLORIDE, OSCILLATION, HYDROGEN ATOM, ONE-DIMENSIONAL, POTENTIAL ENERGY SURFACES

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