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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Rotational and Isotopic Effects in the H-2 + OH+ - H + H2O+ Reaction
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Rotational and Isotopic Effects in the H-2 + OH+ - H + H2O+ Reaction

机译：H-2 + OH +-> H + H2O +反应中的旋转和同位素效应

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摘要

Initial state selected time-dependent wave packet and quasi-classical trajectory methods are employed to study the effects of reactant rotational excitations and isotopic substitutions on the title reaction. The coupled channel (CC) and/or centrifugal sudden (CS) integral cross sections are calculated quantum mechanically. It was found that the CS cross sections are slightly smaller than the CC counterparts over the collision energy range studied. The quantum dynamical and quasi-classical trajectory results agree reasonably well and both indicate that the rotational excitation of H-2 enhances the reaction in all energies, whereas the rotational excitation of OH+ promotes the reaction more strongly at low collision energies but has a negligible effect at high collision energies. In addition, there exist significant isotopic substitution effects: The reaction cross section of the D-2 + OH+ reaction is much lower than those of the H-2 + OH+ and HD + OH+ reactions, which are quite close.
机译：利用初始状态选择的时变波包和准经典轨迹方法研究了反应物旋转激发和同位素取代对标题反应的影响。耦合通道（CC）和/或离心突波（CS）整体截面是通过量子力学计算的。发现在所研究的碰撞能量范围内，CS截面比CC截面略小。量子动力学和准经典轨迹结果吻合得很好，都表明H-2的旋转激发能增强所有能量下的反应，而OH +的旋转激发能在低碰撞能下更强地促进反应，但影响可忽略不计在高碰撞能量下此外，还有显着的同位素取代作用：D-2 + OH +反应的反应截面远低于H-2 + OH +和HD + OH +反应的截面。

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