The low-lying singlet electronic excited states of ZrO2: A symmetry adapted cluster-configuration interaction (SAC-CI) study

The low-lying singlet excited states of ZrO2 were studied using SAC-CI theory. Stable C2v structures for the 11B2, 21B2, 31B2, and 11A2 states and stable Cs structures for the 11B1(A″), 31B1(A″) and 21A1(A′) states were determined.