Theoretical study of molecular electronic excitations and optical transitions of C60статья

Статья опубликована в высокорейтинговом журнале

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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.

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[1] Nikolaev A. V., Bodrenko I. V., Tkalya E. V. Theoretical study of molecular electronic excitations and optical transitions of c60 // Physical Review A - Atomic, Molecular, and Optical Physics. — 2008. — Vol. 77. — P. 012503. We report results of ab initio calculations of excited states of the fullerene molecule using the configurationinteraction approach with singly excited determinants SCI.We have used both experimental geometry and the geometry optimized by the density functional method and worked with basis sets at the correlation-consistent polarization valence triple- cc-pVTZ and augmented cc-pVTZ levels. In contrast to the early SCI semiempirical calculations, we find that the two lowest 1T1u←1Ag electron optical lines are situated at relatively high energies of 5.8 eV 214 nm and 6.3 eV 197 nm. These two lines originate from two 1T1u←1Ag transitions: from the highest occupied molecular orbital HOMO to one above the lowest unoccupied molecular orbital LUMO+1 6hu→3t1g and from HOMO−1 to LUMO 10hg→7t1u. The lowest molecular excitation, which is the 1 3T2g level, is found at 2.5 eV. Inclusion of doubly excited determinants leads only to minor corrections to this picture. We discuss possible assignment of absorption bands at energies smaller than 5.8 eV or  larger than 214 nm. [ DOI ]

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