运用含时波包法(time-dependentwave packet method),对CH4和CD4在光滑静止的Ni(100)表面的解离吸附进行了量子动力学研究与计算.不同振动态下解离几率随平动能的变化曲线表明,反应分子的振动能对分子的解离有重要贡献,其反应趋势,与其它理论模型得到的结果一致.CH₄与CD₄解离几率的对数随平动能的变化曲线表明,CH4的解离几率比CD4的要高得多,这种同位素效应,是由它们不同的零点能和量子隧道效应引起的,且与实验结果符合得比较好.

A time dependent wave packet method was used to study the dynamics of dissociative adsorption of CH₄ and CD₄ on a flat and static surface. The four dimensional dissociation probabilities were calculated for different vibrational states as a function of translational energies. The results show that excited vibrational energy enhance dissociation probability significantly. And the significant enhancement of the dissociation probability of CH₄ when cpmpared to CD₄ were explained reasonably in terms of quantum mechanical zero-point energies and the tunneling effect. And our results are in good agreement with experiments and other theoritical results.