{"title":"若干SO 2 电子态的势能面","authors":"李安阳, 索兵, 文振翼, 王育彬","doi":"10.1360/ZB2006-36-1-36","DOIUrl":null,"url":null,"abstract":"用MRPT2//CASSCF方法和cc-pVTZ基组构建了SO 2 分子基态1 1 A 1 和低激发态2 1 A 1 , 1 1 A 2 , 1 1 B 1 , 1 1 B 2 , 1 3 A 1 , 1 3 A 2 , 1 3 B 1 , 1 3 B 2 共9个电子态的势能面一维切面. 预测了各态的稳定构型, 激发态的绝热激发能, 与实验数据以及前人的计算有很好的一致性. 对势能面的相交和避免相交情况做了细致的讨论.","PeriodicalId":49128,"journal":{"name":"Science in China. Series B, Chemistry","volume":"75 1","pages":"36-41"},"PeriodicalIF":0.0000,"publicationDate":"2006-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"若干SO 2 电子态的势能面\",\"authors\":\"李安阳, 索兵, 文振翼, 王育彬\",\"doi\":\"10.1360/ZB2006-36-1-36\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"用MRPT2//CASSCF方法和cc-pVTZ基组构建了SO 2 分子基态1 1 A 1 和低激发态2 1 A 1 , 1 1 A 2 , 1 1 B 1 , 1 1 B 2 , 1 3 A 1 , 1 3 A 2 , 1 3 B 1 , 1 3 B 2 共9个电子态的势能面一维切面. 预测了各态的稳定构型, 激发态的绝热激发能, 与实验数据以及前人的计算有很好的一致性. 对势能面的相交和避免相交情况做了细致的讨论.\",\"PeriodicalId\":49128,\"journal\":{\"name\":\"Science in China. Series B, Chemistry\",\"volume\":\"75 1\",\"pages\":\"36-41\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2006-02-20\",\"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/ZB2006-36-1-36\",\"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/ZB2006-36-1-36","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
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