A quantum mechanical study of the astrophysically important reaction Li + HD+ (v=0,1, j=0): the effect of reagent vibrational and translational excitation on the angular distributions of LiH and LiD
A quantum mechanical study of the astrophysically important reaction Li + HD+ (v=0,1, j=0): the effect of reagent vibrational and translational excitation on the angular distributions of LiH and LiD
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天体物理重要反应 Li HD (v=0,1, j=0) 的量子力学研究：试剂振动和平移激发对 LiH 和 LiD 角分布的影响
DOI：
10.1080/00268976.2020.1861352
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发表时间：
2021
影响因子：
1.7
通讯作者：
Chen Guoqing
中科院分区：
文献类型：
--
作者：
Wu Hui;Duan Zhixin;Islam Tanmoy Md;Chen Guoqing
在Martinazzo等人的势能面上对Li + HD（,）反应进行了精确的量子反应计算[J]。化学。[j] .物理学报，1999,19(4):444 - 444。反应概率表明，科里奥利耦合效应对标题反应有显著影响，特别是对于大质量生成物LiD。LiH和LiD的总微分截面表明，hd刺激产物的振动和平动激发分散在正向区域。对于反应，低振动态的LiH和LiD表现出明显的侧向散射，而高振动态的产物则优先向正向/向后区域散射。对于反应，两种产物在每种振动状态下，正向区域的散射比后向区域的散射更强烈。对总不透明度函数和状态分辨不透明度函数的分析表明，高碰撞促进了标题反应的反应活性，并且产物的角分布与低j值和高j值密切相关。
Accurate quantum reactive calculations for the reaction Li + HD(,) have been performed on the potential energy surface of Martinazzo et al. [J. Chem. Phys. 119 (21), 11241 (2003)] with the time-dependent wave packet coupled-channel approach. The reaction probabilities reveal that the Coriolis coupling effect is significant to the title reaction particularly for the larger mass product LiD. The total differential cross-sections for LiH and LiD indicate that vibrational and translational excitation of HDstimulate products scatter in the forward regions. For thereaction, the products LiH and LiD in low vibrational states show pronounced sideways scattering, while products in higher vibrational states scatter preferentially towards forward/backward regions. For thereaction, the scattering in the forward regions is more intense than in the backward regions for both products in each vibrational state. An analysis of the total and state-resolved opacity functions reveal that the reactivity of the title reaction is promoted by highcollisions, and that the angular distributions of the products correlate strongly with low and highJvalues.