中文摘要：

用含时波包方法计算得到H＋D2O→HD＋0D反应的第一个初始基态，第一对称（100）和反对称（001）伸缩振动激发态的全维态-态微分截面．计算的三个初始态的微分截面在低碰撞能量下都是很强的后向散射．随着碰撞能量的增加，微分截面越来越宽，伴随着峰的位置逐渐向小角度移动，与标题反应是一个通过抽取机理的直接反应相一致．发现（100）和f001）态不只有几乎完全相同的积分截面，还有基本相同的微分截面-在相同的总能量下和基态反应也接近．反应产生的OD只有很小一部分在v=1态上，其分布几率和基态与振动激发态的相对几率相似，从而证实了Zare等人的实验结果和局域模式图像．另外让人意想不到的是，在相同的总能量下，伸缩激发抑制了产物HD的转动激发．

英文摘要：

The time-dependent wave-packet method was employed to calculate the first full-dimensional state-to-state differential cross sections （DCS） for the title reaction with D2O in the ground and the first symmetric （100） and asymmetric stretching （001） excited states. The calculated DCSs for these three initial states are strongly backward peaked at low collision energies. With the increase of collision energy, these DCSs become increasingly broader with the peak position shifting gradually to a smaller angle, consistent with the fact that the title reaction is a direct reaction via an abstraction mechanism. It is found that the （100） and （001） states not only have roughly the same integral cross sections, but also have essentially identical DCS, which are very close to that for the ground state at the same total energy of reaction. The reaction produces a small fraction of OD in the v=1 state, with the population close to the relative reactivity between the ground and vibrationally excited states, therefore confirming the experimental result of Zare et al. and the local mode picture [J. Phys. Chem. 97, 2204 （1993）]. Unexpectedly, the stretching excitation reduces the rotation excitation of product HD at the same total energy.