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

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 (X(2)A(1)) and the excited states having bound characters (2(2)A(1), 1(2)B(1), and dipole-bound states) were optimized to C-2v 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. (C) 2017 Elsevier B.V. All rights reserved.