Reactive Rate Constants for the C+ + H-2(v=0, 1) Reaction: An Accurate State-to-state Quantum Dynamical Study
Reactive Rate Constants for the C+ + H-2(v=0, 1) Reaction: An Accurate State-to-state Quantum Dynamical Study
复制标题
C H-2(v=0, 1) 反应的反应速率常数：精确的状态到状态量子动力学研究
DOI：
10.3847/1538-4357/abd4ea
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发表时间：
2021
影响因子：
4.9
通讯作者：
He Xiaohu
中科院分区：
文献类型：
--
作者：
Wu Hui;Duan Zhixin;He Xiaohu
准确计算C+ + H2（v = 0,1）反应的热速率常数，对于估算不同天文环境下的CH+发射光谱具有重要意义。本研究在Guo等人最近开发的高质量势能面上，利用时变波包法研究了C+ + H2（v = 0,1）反应的反应量子动力学。模拟的总横截面与先前的实验测量和动力学结果进行了详细的比较。计算的总速率常数与Herráez-Aguilar等人先前的准经典结果一致，除了低温下的v = 0反应。反振动态分解速率常数表明，在v = 0和v = 1反应中得到的CH+产物主要分布在振动基态而非旋转激发态。特别地，对于v = 0反应，在j′= 4,5旋转能级上较好地形成CH+产物，而对于v = 1反应，CH+产物更倾向于j′= 6-8旋转激发。由于计算中使用的势能面和方法不同，这一发现与Zanchet等人先前的j移位计算有所不同。
The accurately calculated thermal rate constants of the C+ + H2(v = 0, 1) reaction are important for estimating the CH+ emission spectra in different astronomical environments. In this study, reactive quantum dynamics of the C+ + H2(v = 0, 1) reaction have been investigated with the time-dependent wave packet method on the high-quality potential energy surface recently developed by Guo et al. The simulated total cross sections are compared in detail with previous experimental measurements and dynamical results. The calculated total rate constants are found to be in good agreement with previous quasi-classical results by Herráez-Aguilar et al., except for the v = 0 reaction at low temperatures. The ro-vibrational state-resolved rate constants show that the CH+ product, obtained from both the v = 0 and v = 1 reactions, is significantly populated in the vibrational ground but rotational excited states. In particular, for the v = 0 reaction, the CH+ product is preferably formed at j′ = 4, 5 rotational levels, while the CH+ product for the v = 1 reaction prefers rotational excitation j′ = 6–8. This finding varies with previous J-shifting calculations by Zanchet et al., owing to the different potential energy surface and methodology employed in the calculations.