Quantum-dynamical characterization of reactive transition states
Quantum-dynamical characterization of reactive transition states
复制标题
反应过渡态的量子动力学表征
DOI：
10.1039/dc9919100289
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发表时间：
1991
期刊：
影响因子：
--
通讯作者：
D. Schwenke
中科院分区：
文献类型：
--
作者：
D. Chatfield;R. Friedman;D. Truhlar;D. Schwenke
结果表明，H 与 H2 反应的精确量子力学概率（总角动量为零或一个单位）随着能量的增加而增加，反应通量的可分辨“量子”也随之增加。这些是根据量化过渡态进行分析的。基于对反应态密度的分析，弯曲和拉伸量子数被分配给总角动量 J 等于 0 以及 J= 1 的两个奇偶校验。通过检查反应态的状态选择密度，获得了反应散射过程的更详细描述，并且确定了有助于通过特定过渡态的反应通量的初始 H + H2 通道。
It is shown that the accurate quantum-mechanical probability of the reaction of H with H2, with either zero or one unit of total angular momentum, increases with energy by increments of resolvable ‘quanta’ of reactive flux. These are analysed in terms of quantized transition states. Bend and stretch quantum numbers are assigned for total angular momentum J equal to zero and for both parities for J= 1 based on an analysis of the density of reactive states. A more detailed description of the reactive scattering process has been obtained by examining the state-selected densities of reactive states, and the initial H + H2 channels that contribute to the reactive flux passing through specific transition states have been determined.