The magnetic properties of the à 1A2 excited state of H2CS

We investigate the magnetizability, the rotational g tensor, and the electric dipole and quadrupole moments of the ground X1A1 and the lowest excited à 1A2 states of H2CS. We use multiconfigurational self-consistent field (MCSCF) wavefunctions to describe the ground and excited states and London atomic orbitals to ensure gauge-origin-independent magnetic properties. The results are in agreement with most experimental data, in particular considering that the excited-state magnetic properties have been measured for highly vibrationally excited molecules. No attempt has been made to include rovibrational effects. These calculations on an open-shell singlet excited state of a polyatomic molecule illustrate the potential of the MCSCF approach.