Ove Christiansen^a, Christof Hättig^b, and Poul Jørgensen^b
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 1¹B_2u, 1¹B_1u, 1¹E_1u, and 2¹E_1u, 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 1¹E_1u and 2¹E_1u states.

View Article:     PDF   (access restricted to domain theochem.rub.de)

• Multiphoton transition moments and absorption cross sections in coupled cluster response theory employing variational transition moment functionals
  
  
• Coupled cluster response calculations of twophoton transition probability rate constants for helium, neon and argon
  
  
• Derivation of coupled cluster excited states response functions and multiphoton transition moments between two excited states as derivatives of variational functionals
  
  
• Static and frequency-dependent polarizabilities of the lowest excited states of s-tetrazine and pyrimidine using coupled cluster response theory
  
  

Back to the list of Publications by the Quantum Chemistry (Hättig) Group