Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2007-09-28
Phys. Rev. A 77, 012503 (2008)
Physics
Condensed Matter
Strongly Correlated Electrons
6 pages, 1 figure, 9 Tables
Scientific paper
10.1103/PhysRevA.77.012503
We report results on ab initio calculations of excited states of the fullerene molecule by using configuration interaction (CI) approach with singly excited determinants (SCI). We have used both the experimental geometry and the one optimized by the density functional method and worked with basis sets at the cc-pVTZ and aug-cc-pVTZ level. Contrary to the early SCI semiempirical calculations, we find that two lowest $^1 T_{1u} \leftarrow {}^1 A_g$ 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 $^1 T_{1u} \leftarrow {}^1 A_g$ transitions: from HOMO to (LUMO+1) ($6h_u \to 3t_{1g}$) and from (HOMO--1) to LUMO ($10h_g \to 7t_{1u}$). The lowest molecular excitation, which is the $1 ^3 T_{2g}$ level, is found at ~2.5 eV. Inclusion of doubly excited determinants (SDCI) leads only to minor corrections to this picture. We discuss possible assignment of absorption bands at energies smaller than 5.8 eV (or $\lambda$ larger than 214 nm).
Bodrenko I. V.
Nikolaev Aleksei V.
Tkalya E. V.
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