Quantum dynamics of vibration-vibration energy transfer for vibrationally excited HF colliding with H-2
Quantum dynamics of vibration-vibration energy transfer for vibrationally excited HF colliding with H-2
复制标题
振动激发的 HF 与 H-2 碰撞的振动-振动能量转移的量子动力学
DOI：
10.1002/jcc.25598
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发表时间：
2019
影响因子：
3
通讯作者：
Daiqian Xie
中科院分区：
文献类型：
--
作者：
Dongzheng Yang;Xixi Hu;Daiqian Xie
在天体物理和化学激光工程中，特别是在振动激发态中，对H2-HF能量转移过程的速率常数要求很高。基于我们最近的势能面，我们使用了包含最近邻科里奥利耦合和基于能量的局部基集的耦合态近似，对H2-HF能量传递系统进行了动力学计算。得到了（1;3）→（0;4）、（1;3）→（2;2）、（0;3）→（1;2）的振动跃迁速率常数。对于状态到状态的速率常数，没有内部角动量间隙的跃迁在高温下占主导地位。随着温度的升高，（1;3）→（0;4）的振动分解速率常数先减小后增大，而（1;3）→（2;2）和（0;3）→（1;2）的振动分解速率常数单调增大。计算的速率常数与已有的实验结果吻合较好。这些动力学数据可以进一步应用于氟化氢化学激光器的数值模拟。©2018 Wiley期刊公司
The rate constants for H2–HF energy transfer processes, especially for those in vibrationally excited states, are very demanding in astrophysics and chemical laser engineering, especially for those in vibrationally excited states. Based on our recent potential energy surface, we used the coupled‐states approximation including the nearest neighboring Coriolis couplings with energy‐based local basis set to perform dynamics calculation for the H2–HF energy transfer system. Rate constants for vibrational transitions (1; 3) → (0; 4), (1; 3) → (2; 2), and (0; 3) → (1; 2) were obtained. For state‐to‐state rate constants, transitions that have no internal angular momentum gap dominate at high temperatures. The vibrational‐resolved rate constant for (1; 3) → (0; 4) initially decreases and then increases with the temperature, while those for (1; 3) → (2; 2), and (0; 3) → (1; 2) transitions monotonically increase. The calculated rate constants are in good agreement with the available experimental results. These dynamical data can be further applied to the numerical simulation of hydrogen fluoride chemical laser. © 2018 Wiley Periodicals, Inc.