Collect. Czech. Chem. Commun. 2003, 68, 47-60

Energies and Dipole Moments of Excited States of Ozone and Ozone Radical Cation Using Fock Space Multireference Coupled-Cluster Analytical Response Approach

Devarajan Ajithaa, Kimihiko Hiraoa and Sourav Palb,*

a Department of Applied Chemistry, The University of Tokyo, Tokyo 113-8656, Japan
b Physical Chemistry Division, National Chemical Laboratory, Pune 411 008, India


Using the Fock space multireference coupled-cluster (FS-MRCC) analytical linear response approach, we report the dipole moments of low-lying singlet and triplet excited states of ozone. The low-lying singlet and triplet excited states are calculated at the ground-state geometry and at the adiabatic geometry for the 1A2 and 1B1. For comparison we also calculate at the ground-state geometry the dipole moments of the 1A2, 1B1 and 1B2 using multireference configuration interaction (MRCI) with a bigger VQZ basis and complete active space. We also report as by-product the excitation energy values in the singles and doubles approximation. At the ground-state geometry we also report the energy and the dipole moments of the 2A1, 2A2 and 2B1 states of the ozone radical cation. The energy of the ozone cation radical is compared with the other correlated approaches. It matches well with the experimental values.

Keywords: Fock space; Multireference coupled cluster; Effective Hamiltonian; Excited states; Linear response.

References: 50 live references.