Energies and dipole moments of excited states of ozone and ozone radical cation using fock space multireference coupled-cluster analytical response approach

摘要

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 ge ometry and at the adiabatic geometry for the ~1A_2 and ~1B_1.For comparison we also calculate at the ground-state geometry the dipole moments of the ~1A_2, ~1B_1 and ~1B_2 using multi-reference 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 ~2A_1~2A_2 and ~2B_1 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.