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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Calculations of V—V Transfer Rates in H_2 and Comparison with Experiment
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Calculations of V—V Transfer Rates in H_2 and Comparison with Experiment

机译：H_2中V-V传输速率的计算及与实验的比较

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摘要

Recent observations on VV transfer in H_2 have shown interesting results. For nonresonant processes, comparison of the experimental rate constants with the results of previous semiclassical calculations, quantum oscillators/ classical rotors coupled via classical collisions, showed the theoretical rate constants to be too slow by a factor of 3 or more. The semiclassical rate constant of the resonant VV process (υ = 1 + υ = 0 → υ= 0 + υ = 1) was also found to be too slow, by more than an order of magnitude, compared with the experimental rate. Further, the semiclassical model predicted the value of k(1,1→0,2) to exceed that of k(1,0→0,1), but the experimental data shows it to be a factor of approximately 2 less. In this work we employ an accurate interaction potential for the H_2—H_2 system, and treat both rotation and vibration of the diatoms as coupled quantum-mechanical degrees of freedom. These new calculated results are in better overall agreement with the near-resonant experimental values, but the calculated rate constants are a factor of 2 to 3 larger than experiment for the nonresonant processes
机译：最近对H_2中VV转移的观察显示出有趣的结果。对于非谐振过程，将实验速率常数与以前的半经典计算（通过经典碰撞耦合的量子振荡器/经典转子）的结果进行比较，结果表明理论速率常数太慢了3倍或更多。还发现，共振VV过程的半经典速率常数（υ= 1 +υ= 0→υ= 0 +υ= 1）与实验速率相比，速度太慢，超过了一个数量级。此外，半经典模型预测k（1,1→0,2）的值将超过k（1,0→0,1）的值，但实验数据表明，它的值大约小2倍。在这项工作中，我们为H_2-H_2系统利用了精确的相互作用势，并将硅藻的旋转和振动都视为耦合的量子力学自由度。这些新的计算结果与近似谐振的实验值总体上更好地吻合，但是计算出的速率常数比非谐振过程的实验大2到3倍。

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