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

Abstract

The low-lying doublet excited states of ZrO2− were studied using the SAC-CI method. The vertical excitation spectrum of ZrO2− was calculated and compared with that of TiO2−. Similar to that for TiO2−, ZrO2− also have a dipole-bound state. The ground electronic state (X2A1) and the excited states having bound characters (22A1, 12B1, and dipole-bound states) were optimized to C2v structures. The adiabatic electronic affinity of ZrO2 and the adiabatic excitation energies of the three bound excited states were obtained at the SAC-CI level.