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.
Аннотация: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.