{"title":"Mg+(2S) + HD (v = 1, j = 1)→MgH+/ MgD+ + D/H反应的量子立体动力学控制","authors":"Xiaoxi Xu , Muhong Hu","doi":"10.1016/j.chemphys.2025.112895","DOIUrl":null,"url":null,"abstract":"<div><div>Here, we investigate the stereodynamical control on the Mg<sup>+</sup>(<sup>2</sup>S) + HD (<em>v</em> = 1, <em>j</em> = 1) → MgH<sup>+</sup>/ MgD<sup>+</sup> + D/H reaction using time-dependent wavepacket method. The result shows that the alignment of the molecule (<em>β</em>) leads to significant effects on both product channels within the collision energy range of 2.50–4.00 eV. The parallel configuration (<em>β</em> = 0°) suppresses the formation of MgH<sup>+</sup> product while enhancing the formation of MgD<sup>+</sup> product, whereas the perpendicular configuration (<em>β</em> = 90°) preferentially promotes the generation of MgH<sup>+</sup> product. Effective control over the product cross-section branching ratio can also be achieved by changing <em>β</em>. The analysis of the differential cross-section reveals that stereodynamical control primarily affects the forward scattering in the MgH<sup>+</sup> channel and the backward scattering in the MgD<sup>+</sup> channel. Compared to the parallel configuration, the perpendicular alignment leads products into higher ro-vibrational states.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112895"},"PeriodicalIF":2.4000,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Quantum stereodynamical control on the Mg+(2S) + HD (v = 1, j = 1) → MgH+/ MgD+ + D/H reaction\",\"authors\":\"Xiaoxi Xu , Muhong Hu\",\"doi\":\"10.1016/j.chemphys.2025.112895\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Here, we investigate the stereodynamical control on the Mg<sup>+</sup>(<sup>2</sup>S) + HD (<em>v</em> = 1, <em>j</em> = 1) → MgH<sup>+</sup>/ MgD<sup>+</sup> + D/H reaction using time-dependent wavepacket method. The result shows that the alignment of the molecule (<em>β</em>) leads to significant effects on both product channels within the collision energy range of 2.50–4.00 eV. The parallel configuration (<em>β</em> = 0°) suppresses the formation of MgH<sup>+</sup> product while enhancing the formation of MgD<sup>+</sup> product, whereas the perpendicular configuration (<em>β</em> = 90°) preferentially promotes the generation of MgH<sup>+</sup> product. Effective control over the product cross-section branching ratio can also be achieved by changing <em>β</em>. The analysis of the differential cross-section reveals that stereodynamical control primarily affects the forward scattering in the MgH<sup>+</sup> channel and the backward scattering in the MgD<sup>+</sup> channel. Compared to the parallel configuration, the perpendicular alignment leads products into higher ro-vibrational states.</div></div>\",\"PeriodicalId\":272,\"journal\":{\"name\":\"Chemical Physics\",\"volume\":\"600 \",\"pages\":\"Article 112895\"},\"PeriodicalIF\":2.4000,\"publicationDate\":\"2025-08-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0301010425002964\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0301010425002964","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Quantum stereodynamical control on the Mg+(2S) + HD (v = 1, j = 1) → MgH+/ MgD+ + D/H reaction
Here, we investigate the stereodynamical control on the Mg+(2S) + HD (v = 1, j = 1) → MgH+/ MgD+ + D/H reaction using time-dependent wavepacket method. The result shows that the alignment of the molecule (β) leads to significant effects on both product channels within the collision energy range of 2.50–4.00 eV. The parallel configuration (β = 0°) suppresses the formation of MgH+ product while enhancing the formation of MgD+ product, whereas the perpendicular configuration (β = 90°) preferentially promotes the generation of MgH+ product. Effective control over the product cross-section branching ratio can also be achieved by changing β. The analysis of the differential cross-section reveals that stereodynamical control primarily affects the forward scattering in the MgH+ channel and the backward scattering in the MgD+ channel. Compared to the parallel configuration, the perpendicular alignment leads products into higher ro-vibrational states.
期刊介绍:
Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.