{"title":"C_{60}^{n+/-}分子离子的分子项和光学跃迁","authors":"A. Nikolaev, K. Michel","doi":"10.1063/1.1514153","DOIUrl":null,"url":null,"abstract":"We have studied the molecular energy terms of the hole configurations (hu+)m, m=2,3,4,5 of C60m+ cations and the electronic configurations (t1u)n, n=2,3,4, as well as (t1u)n−1t1g, of the C60n− anions. The lowest terms (within an energy span of 0.03 eV) for C602+ are three triplets 3T1g, 3Gg, 3T2g and for C603+ are three quartets 4T1u, 4Gu, 4T2u, which favor Jahn‐Teller distortions. For the ground state of C602− we find a triplet 3T1g in agreement with Hund’s rules. Our method takes into account intramolecular direct and exchange multipolar Coulomb interactions.","PeriodicalId":196292,"journal":{"name":"Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials","volume":"66 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2002-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Molecular terms and optical transitions of C_{60}^{n+/-} molecular ions\",\"authors\":\"A. Nikolaev, K. Michel\",\"doi\":\"10.1063/1.1514153\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"We have studied the molecular energy terms of the hole configurations (hu+)m, m=2,3,4,5 of C60m+ cations and the electronic configurations (t1u)n, n=2,3,4, as well as (t1u)n−1t1g, of the C60n− anions. The lowest terms (within an energy span of 0.03 eV) for C602+ are three triplets 3T1g, 3Gg, 3T2g and for C603+ are three quartets 4T1u, 4Gu, 4T2u, which favor Jahn‐Teller distortions. For the ground state of C602− we find a triplet 3T1g in agreement with Hund’s rules. Our method takes into account intramolecular direct and exchange multipolar Coulomb interactions.\",\"PeriodicalId\":196292,\"journal\":{\"name\":\"Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials\",\"volume\":\"66 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2002-10-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1063/1.1514153\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1063/1.1514153","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Molecular terms and optical transitions of C_{60}^{n+/-} molecular ions
We have studied the molecular energy terms of the hole configurations (hu+)m, m=2,3,4,5 of C60m+ cations and the electronic configurations (t1u)n, n=2,3,4, as well as (t1u)n−1t1g, of the C60n− anions. The lowest terms (within an energy span of 0.03 eV) for C602+ are three triplets 3T1g, 3Gg, 3T2g and for C603+ are three quartets 4T1u, 4Gu, 4T2u, which favor Jahn‐Teller distortions. For the ground state of C602− we find a triplet 3T1g in agreement with Hund’s rules. Our method takes into account intramolecular direct and exchange multipolar Coulomb interactions.
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