Stereodynamical control on the reaction of Cl(2P1/2) with rotationally excited H2

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-06-17 DOI:10.1016/j.cplett.2025.142246

Xiaoxi Xu , He Huang , Bayaer Buren , Maodu Chen

引用次数: 0

Abstract

This study investigates the stereodynamical control of the Cl(²P_1/2) + H₂ (v = 0, j = 1) → HCl + H reaction (collision energy E_c∈[0.01, 1.00] eV) via the time-dependent wave packet method based on a spin-orbit coupling nonadiabatic potential energy surface. Three alignment configurations (β = 0° [parallel], 90° [perpendicular] and 45°) are considered. The parallel configuration enhances the reaction by increasing the backward scattering, while the perpendicular configuration enhances the reactivity by increasing the sideways scattering. The suppression of the reaction is observed in the β = 45° configuration, which is caused by the quantum interference.

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Cl（2P1/2）与旋转激发H2反应的立体动力学控制

基于自旋-轨道耦合非绝热势能面，利用时变波包法研究了Cl(2P1/2) + H2 （v = 0, j = 1）→HCl + H反应（碰撞能量Ec∈[0.01,1.00]eV）的立体动力学控制。考虑了三种排列构型（β = 0°[平行]，90°[垂直]和45°）。平行结构通过增加后向散射增强反应性，而垂直结构通过增加侧向散射增强反应性。在β = 45°构型中观察到由量子干涉引起的反应抑制。

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

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.