用三维含时量子散射理论模拟了H +ClH体系在BW2 ,mBW2 ,G3势能面上的动力学行为 .其计算结果表明 ,振动量子态对反应几率影响很大 ;势能面的地形对转动量子态如何影响反应几率起重要作用 ;反应几率表现出“黄金规则” .此外 ,BW2 ,mBW2势能面上的反应几率几乎相同 ,而G3势能面上的反应几率较前者低 ,大概由于G3的势垒高的缘故 The dynamic behavior of H + ClH system on the potential surfaces of BW2, mBW2 and G3 was simulated by the three-dimensional time-dependent quantum scattering theory. The calculated results show that the vibrational quantum states have a great influence on the reaction probability. How to influence the reaction probability plays an important role, and the response probability shows the golden rule.In addition, the reaction probability of the potential surface of BW2 and mBW2 is almost the same, while the reaction probability of the potential surface of G3 is lower than the former, probably due to the high barrier of G3 The reason