The magnetic properties of the (A)over-tilde (1)A(2) excited state of H2CS

We investigate the magnetizability, the rotational g tensor, and the electr ic dipole and quadrupole moments of the ground X(1)A(1) and the lowest exci ted (A) over tilde(1)A(2) states of H2CS. We use multiconfigurational self- consistent field (MCSCF) wavefunctions to describe the ground and excited s tates and London atomic orbitals to ensure gauge-origin-independent magneti c 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 m ade to include rovibrational effects. These calculations on an open-shell s inglet excited state of a polyatomic molecule illustrate the potential of t he MCSCF approach. (C) 1999 Elsevier Science B.V. All rights reserved.