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Title
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Molecular terms and optical transitions of molecular ions
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Author
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Abstract
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| We have studied the molecular energy terms of the hole configurations (h(u)(+))(m), m=2,3,4,5 of C-60(m+) cations and the electronic configurations (t(1u))(n) n=2,3,4, as well as (t(1u))(n-1)t(1g) of the C-60(n-) anions. The lowest terms (within an energy span of 0.03 eV) for C-60(2+) are three triplets T-3(1g), (3)G(g), T-3(2g) and for C-60(3+) are three quartets T-4(1u), (4)G(u), T-4(2u), which favor Jahn-Teller distortions. For the ground state of C-60(2-) we find a triplet T-3(1g) in agreement with Hund's rules. Our method takes into account intramolecular direct and exchange multipolar Coulomb interactions. |
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Language
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English
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Source (journal)
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AIP conference proceedings / American Institute of Physics. - New York
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Source (book)
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16th International Winterschool on Electronic Properties of Novel, Materials, MAR 02-09, 2002, KIRCHBERG, AUSTRIA
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Publication
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New York
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2002
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ISBN
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0-7354-0088-1
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Volume/pages
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633
(2002)
, p. 417-420
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ISI
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000178866600092
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