{"title":"Stereodynamical Control on the Br (<sup>2</sup>P<sub>3/2</sub>, <sup>2</sup>P<sub>1/2</sub>) + H<sub>2</sub> (<i>v</i> = 0, <i>j</i> = 1) → HBr + H Reactions.","authors":"Xiaoxi Xu, Bayaer Buren, Maodu Chen","doi":"10.1021/acs.jpca.5c02235","DOIUrl":null,"url":null,"abstract":"<p><p>The stereodynamical control of collision partners can profoundly influence the reactive scattering result. This study investigates the stereodynamical control of the Br (<sup>2</sup>P<sub>3/2</sub>, <sup>2</sup>P<sub>1/2</sub>) + H<sub>2</sub> (<i>v</i> = 0, <i>j</i> = 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 H<sub>2</sub> 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.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"6572-6580"},"PeriodicalIF":2.8000,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry A","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpca.5c02235","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/7/15 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
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.
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.