Quantum state-to-state dynamics of O++H2(v=0, j=0)OH+(v’,j’)+H reaction on a global potential energy surface
Quantum state-to-state dynamics of O++H2(v=0, j=0)OH+(v’,j’)+H reaction on a global potential energy surface
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整体势能面上 O H2(v=0, j=0)ï OH (v–,j–) H 反应的量子态动态
DOI：
10.1209/0295-5075/126/53001
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发表时间：
2019
期刊：
影响因子：
--
通讯作者：
Meng Qingtian
中科院分区：
文献类型：
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作者：
Xu Ting;Zhang Jinyu;Zhao Juan;Song Yuzhi;Meng Qingtian
基于整体势能面实现了反应的态-态量子动力学计算。得到了反应几率、态分辨积分截面和微分截面，并进行了讨论。由于势阱的存在，反应几率呈现出明显的振荡特征。并且作为典型的重-轻-轻质量组合体系，该反应更有利于产物转动激发的发生。因此，当产物主要集中在和态时，产物的转动态分辨积分截面的分布呈现反转现象，而不是振动态分辨积分截面的分布。此外，由于振转波函数的量子干涉，产物的转动分辨积分截面呈现多峰结构，且随着碰撞能量的增加，这种现象变得不那么明显.同时，发现总微分截面在正向和反向都有峰值，表明反应中存在络合物形成机制。随着碰撞能量的增加，微分截面的特征由前向-后向散射向前向散射转变。
The state-to-state quantum dynamics calculation for reaction is implemented based on a global potential energy surface. The reaction probabilities, state-resolved integral and differential cross sections are obtained and discussed. Due to the existence of the potential well, the reaction probabilities exhibit obvious oscillating features. And as a typical system of heavy-light-light mass combination, this reaction is more conducive to the occurrence of the product rotational excitation. So when the products are mainly concentrated in and states, the distribution of product rotational, rather than vibrational, state-resolved integral cross section shows an inversion phenomenon. Furthermore, because of the quantum interference of the rovibrational wave functions, the rotational resolution integral cross section of the product displays a multipeak structure, and this phenomenon becomes less obvious as the collision energy increases. Meanwhile, the total differential cross sections are found to be peaked both forwardly and backwardly, which indicates that there exists a complex-forming mechanism in the reaction. With the increase of collision energy, the feature of differential cross section is from the forward-backward scattering to the forward scattering.