Stereodynamical Control on the Br (2P3/2, 2P1/2) + H2 (v = 0, j = 1) → HBr + H Reactions.

IF 2.8 2区 化学 Q3 CHEMISTRY, PHYSICAL
The Journal of Physical Chemistry A Pub Date : 2025-07-24 Epub Date: 2025-07-15 DOI:10.1021/acs.jpca.5c02235
Xiaoxi Xu, Bayaer Buren, Maodu Chen
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Abstract

The stereodynamical control of collision partners can profoundly influence the reactive scattering result. This study investigates the stereodynamical control of the Br (2P3/2, 2P1/2) + H2 (v = 0, j = 1) → HBr + H reactions using the time-dependent wave packet method, by manipulating the alignment angle β between the bond axis (described by both the azimuth angle α and polar angle β) of the rotationally excited H2 molecule and the relative velocity of the collision partners. A two-state model is used for the calculations. Analysis of the integral scattering cross sections reveals that both β = 0° and β = 90° configurations enhance reactivity, whereas β = 30, 45, and 60° configurations show inhibitory effects. Differential cross sections show that the β = 90° configuration enhances the sideways scattering of both reactions, while the β = 0° configuration is more preferred for inducing backward scattering. The analysis reveals that backward scattering products can be obtained in the excited spin-orbit state reaction by head-on collisions in the low collision energy region, and sideways scattering products can be obtained in the high collision energy region by side-on collisions. In contrast, the direction of scattering is more easily controlled at the high collision energy region in the ground spin-orbit state reaction. In the present work, we also further reveal the crucial role of interferences in the stereodynamical control of the reactions when the differential cross sections are observed.

Br (2p3 / 2,2p1 /2) + H2 (v = 0, j = 1)→HBr + H反应的立体动力学控制
碰撞伙伴的立体动力学控制对反应散射结果有深远的影响。本文采用时变波包法,通过改变旋转激发H2分子的键轴(方位角α和极性角β)之间的取向角β和碰撞伙伴的相对速度,研究了Br (2P3/2, 2P1/2) + H2 (v = 0, j = 1)→HBr + H反应的立体动力学控制。采用双态模型进行计算。积分散射截面分析表明,β = 0°和β = 90°构型增强了反应性,而β = 30°、45°和60°构型表现出抑制作用。微分截面表明,β = 90°结构增强了两种反应的侧向散射,而β = 0°结构更倾向于诱导反向散射。分析结果表明,在低碰撞能量区,正面碰撞可以得到激发态自旋轨道反应的反向散射产物,而在高碰撞能量区,侧面碰撞可以得到侧向散射产物。而在地面自旋轨道态反应中,在高碰撞能区更容易控制散射方向。在目前的工作中,我们还进一步揭示了当观察到微分截面时,干涉在反应的立体动力学控制中的关键作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
The Journal of Physical Chemistry A
The Journal of Physical Chemistry A 化学-物理:原子、分子和化学物理
CiteScore
5.20
自引率
10.30%
发文量
922
审稿时长
1.3 months
期刊介绍: The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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