State-to-state quantum dynamics of F(P-2) HO((2)pi)-> O(P-3) HF((1)sigma( )) reaction on 1(3)A ' and 2(3)A '' surfaces
State-to-state quantum dynamics of F(P-2) HO((2)pi)-> O(P-3) HF((1)sigma( )) reaction on 1(3)A ' and 2(3)A '' surfaces
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1^3A-2 和 2^3A-2-2 表面上 F(2P) HO(2Î)−O(3P) HF(1Σ ) 反应的态到态量子动力学
DOI：
10.1080/00268976.2018.1512719
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发表时间：
2019
影响因子：
1.7
通讯作者：
Meng Qingtian
中科院分区：
文献类型：
--
作者：
Xu Ting;Wu Hui;Zhang Lulu;Wang Xianlong;Zhao Juan;Meng Qingtian
在1^3 A^“和2^3 A ^”态势能面上研究了反应F+HO（）的态-态动力学.在图形处理单元上执行的时间相关波包方法用于这种精确计算。重点是探索两个激发态的PES上发生的不同动力学行为。在1^3 A^“的态分辨积分截面上发现了明显的振动和转动反转，而在2^3 A ^”的态分辨积分截面上没有发现转动反转。两种PES上反应的微分截面和态分辨微分截面都表现出侧向散射和后向散射行为，但2^3 A ^“由于其较高的能垒，后向散射较强，侧向散射随碰撞能的增加而增强.此外，在产物转动态分辨积分和微分截面的分布中发现了多峰结构，这归因于共振波函数的量子干涉.
The state-to-state dynamics of reaction F+HO( ) is studied on the potential energy surfaces (PESs) of the 1^3 A^' and 2^3 A^'' states. The time-dependent wave packet method, which is carried out on the graphics processing units, is used for this accurate calculation. The emphasis is on the exploration of different dynamical behaviors happening on the PESs of two excited states. The obvious vibrational and rotational inversion is found in state-resolved integral cross section on 1^3 A^' PES, but the rotational inversion does not appear on 2^3 A^'' PES. Both the total and state-resolved differential cross sections of the reaction on two PESs exhibit the behavior of sideward and backward scattering, but the backward scattering of 2^3 A^'' is much stronger because of its higher energy barrier, and the sideward scattering is enhanced with the increasing of collision energy. In addition, a multi-peak structure is discovered in the distribution of the product rotational state-resolved integral and differential cross sections, which is attributed to the quantum interference of the resonance wave functions.