Ground and excited state polarizabilities and dipole transition moments of benzene from coupled cluster response theory

Ove Christiansena, Christof Hättigb, and Poul Jørgensenb
b Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany
b Department of Chemistry, Århus University, DK-8000 Århus C, Denmark

Spectrochimica Acta Part A 55, 509-524 (1999)
(Received 15 April 1998; accepted 14 July 1998)

The electronic properties and transition properties have been investigated for the lowest singlet electronic states of benzene using coupled cluster response theory. The polarizabilities have been calculated for the ground state and the 11B2u, 11B1u, 11E1u, and 21E1u, excited states. The dipole allowed transitions out of these states have also been calculated and discussed in the context of the calculated polarizabilities. Oscillator strengths and the second electronic moments of the charge distributions have been used to characterize and identify qualitative features of the individual states. The performance of coupled cluster singles (CCS), the recently proposed CC2 model, and coupled cluster singles and doubles (CCSD) is compared. It is demonstrated that the choice of basis set and electronic structure model can dramatically effect the calculated transition properties and electronic properties. An interesting disagreement with previous theoretical studies has been found in the characterization of the qualitative features of the 11E1u and 21E1u states.

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