关键词: 反应机理, 反应动力学, 氯, 量子化学, 交换反应, 氯化氢, 振荡, 氢原子, 一维, 势能面

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