{"title":"Quasi-classical trajectory calculation of the chemical reaction Sr+CH3Br","authors":"Wen Wen Xia, Li Yao, Baojiu Chen","doi":"10.1016/j.theochem.2010.09.014","DOIUrl":null,"url":null,"abstract":"<div><p>In this paper, we carried out the calculations to study the dynamics properties of Sr+CH<sub>3</sub>Br reaction system by using quasi-classical trajectory (QCT) method, based on the extended London-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES). We have obtained the vibrational distribution, rotational distribution, reaction cross section and the product rotational alignments. The calculated rotational alignments are in good agreement with the experimental ones <span>[3]</span>. When the collision energy is 0.57<!--> <!-->eV, the peak values of the vibrational and rotational distributions are located at <em>v<!--> <!-->=<!--> <!-->7</em> and <em>j<!--> <!-->=<!--> <!-->70</em>, respectively. The reaction cross sections decrease with the increasing collision energy when the collision energy changes from 0.1 to 1.0<!--> <!-->eV.</p></div>","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"962 1","pages":"Pages 56-61"},"PeriodicalIF":0.0000,"publicationDate":"2010-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.theochem.2010.09.014","citationCount":"4","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Structure-theochem","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0166128010005853","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 4
Abstract
In this paper, we carried out the calculations to study the dynamics properties of Sr+CH3Br reaction system by using quasi-classical trajectory (QCT) method, based on the extended London-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES). We have obtained the vibrational distribution, rotational distribution, reaction cross section and the product rotational alignments. The calculated rotational alignments are in good agreement with the experimental ones [3]. When the collision energy is 0.57 eV, the peak values of the vibrational and rotational distributions are located at v = 7 and j = 70, respectively. The reaction cross sections decrease with the increasing collision energy when the collision energy changes from 0.1 to 1.0 eV.
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