{"title":"激发态1,2-二硫环丁烯去活性和异构化机理的理论研究","authors":"吕玲玲, 杨声, 王小芳, 袁琨, 刘新文, 王永成","doi":"10.1360/ZB2009-39-7-646","DOIUrl":null,"url":null,"abstract":"运用完全活性空间多组态CASSCF方法研究了激发态1,2-二硫环丁烯(1,2-Dithiete)势能面交叉机理. 自旋-轨道耦合(SOC) 常数采用完全Pauli-Breit旋轨耦合算符(包括单电子和双电子项)进行计算, 其强度为198.37 或211.35 cm -1 , 对不同自旋态跃迁起着重要作用. 研究结果表明: 光激发1,3-dithiol-2-one 导致形成主要产物 trans -dithioglyoxal ( Trans -MinS 0 )和次级产物thiolthioketene. 计算与实验观察结果一致.","PeriodicalId":49128,"journal":{"name":"Science in China. Series B, Chemistry","volume":"1 1","pages":"646-656"},"PeriodicalIF":0.0000,"publicationDate":"2009-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"激发态1,2-二硫环丁烯去活性和异构化机理的理论研究\",\"authors\":\"吕玲玲, 杨声, 王小芳, 袁琨, 刘新文, 王永成\",\"doi\":\"10.1360/ZB2009-39-7-646\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"运用完全活性空间多组态CASSCF方法研究了激发态1,2-二硫环丁烯(1,2-Dithiete)势能面交叉机理. 自旋-轨道耦合(SOC) 常数采用完全Pauli-Breit旋轨耦合算符(包括单电子和双电子项)进行计算, 其强度为198.37 或211.35 cm -1 , 对不同自旋态跃迁起着重要作用. 研究结果表明: 光激发1,3-dithiol-2-one 导致形成主要产物 trans -dithioglyoxal ( Trans -MinS 0 )和次级产物thiolthioketene. 计算与实验观察结果一致.\",\"PeriodicalId\":49128,\"journal\":{\"name\":\"Science in China. Series B, Chemistry\",\"volume\":\"1 1\",\"pages\":\"646-656\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2009-07-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Science in China. Series B, Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1360/ZB2009-39-7-646\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Science in China. Series B, Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1360/ZB2009-39-7-646","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
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