Effects of reagent rotation on the dynamics of the H2+OH reaction: A full dimension quantum study
Effects of reagent rotation on the dynamics of the H2+OH reaction: A full dimension quantum study
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试剂旋转对 H2 OH 反应动力学的影响：全维量子研究
DOI：
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发表时间：
1998
期刊：
影响因子：
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通讯作者：
Soo
中科院分区：
文献类型：
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作者：
Dong H. Zhang;Soo
我们将含时波包方法推广到用离心突波近似计算旋转激发初态的散射截面和速率常数。在WDSE-PES上详细研究了试剂的转动激发对标题反应的影响。发现（a）OH转动激发非常温和地增强了总截面，（B）H2转动激发相当显著地减小了截面，（c）OH和H2同时转动激发具有很大程度上不相关的效应。结果表明，只考虑H2转动的影响，可以得到相当准确的热速率常数。通过改变O原子质量的模型计算表明，截面对OH旋转的弱依赖性并不是因为O原子被OH旋转保持相对静止。我们推测，这可能是一个普遍的特点，为硅藻-硅藻反应，非反应性硅藻。
We have extended the time-dependent wave packet method to calculate cross sections and rate constants for rotationally excited initial states by using the centrifugal sudden (CS) approximation. A detailed study of the effects of rotational excitation of reagents on the title reaction on the WDSE PES has been carried out. It is found that (a) OH rotational excitation very mildly enhances the total cross section, (b) H2 rotational excitation quite substantially reduce the cross section, and (c) simultaneous OH and H2 rotational excitation has a largely uncorrelated effect. As a result, we found that the thermal rate constant can be obtained fairly accurately by only taking into account the effect of H2 rotation. A model calculation by changing the mass of an O atom reveals that the weak dependence of the cross section on OH rotation is not because the O atom is left relatively stationary by OH rotation. We speculate that it may be a general feature for the diatom-diatom reaction that the nonreactive diatom ...