{"title":"The influence of intramolecular isotope effects on the reaction mechanisms of Ca+ + HD","authors":"","doi":"10.1016/j.cplett.2024.141665","DOIUrl":null,"url":null,"abstract":"<div><div>The state-to-state quantum dynamics of the Ca<sup>+</sup> + HD reaction is investigated at collision energies ranging from 2.0 to 4.0 eV based on a non-adiabatic potential energy surface. The integral cross sections are calculated and compared with previous experimental results. The integral cross section of CaH<sup>+</sup> is significantly larger than that of CaD<sup>+</sup>. Additionally, the differential cross sections for CaH<sup>+</sup> and CaD<sup>+</sup> exhibit distinct trends. Rovibrationally state resolved differential cross sections reveal that the reaction for CaH<sup>+</sup> is dominated by the ‘knockout’ mechanism, while the reaction for CaD<sup>+</sup> is primarily governed by the stripping mechanism.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261424006079","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The state-to-state quantum dynamics of the Ca+ + HD reaction is investigated at collision energies ranging from 2.0 to 4.0 eV based on a non-adiabatic potential energy surface. The integral cross sections are calculated and compared with previous experimental results. The integral cross section of CaH+ is significantly larger than that of CaD+. Additionally, the differential cross sections for CaH+ and CaD+ exhibit distinct trends. Rovibrationally state resolved differential cross sections reveal that the reaction for CaH+ is dominated by the ‘knockout’ mechanism, while the reaction for CaD+ is primarily governed by the stripping mechanism.
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.
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