Differential Cross Sections for the H + D2O -> HD + OD Reaction: a Full Dimensional State-to-State Quantum Dynamics Study
Differential Cross Sections for the H + D2O -> HD + OD Reaction: a Full Dimensional State-to-State Quantum Dynamics Study
复制标题
H D2O -> HD OD 反应的微分截面：全维态到态量子动力学研究
DOI：
10.1063/1674-0068/30/cjcp1608163
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发表时间：
2017
影响因子：
1
通讯作者：
Zhang Dong H.
中科院分区：
文献类型：
--
作者：
Zhao Zhiqiang;Liu Shu;Zhang Dong H.
用含时波包方法计算了TITLE与D2O反应的第一全维态-态微分截面以及第一对称(100)和非对称伸缩(001)激发态。计算的这三个初态的DCS在低碰撞能下出现强烈的后向峰值。随着碰撞能的增加，这些DCSs变宽，峰位逐渐向小角度移动，这与标题反应是通过抽象机制进行的直接反应相一致。结果表明，在总反应能相同的情况下，(100)和(001)态不仅具有大致相同的积分截面，而且具有基本相同的DC值，与基态的DC值非常接近。该反应在v=1状态下产生一小部分OD，布居数接近于基态和振动激发态之间的相对反应性，因此C。
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 c...