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

Publication date: Available online 31 October 2017 Source:Computational and Theoretical Chemistry Author(s): Yung-Ching Chou 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. Graphical abstract

Source: Computational and Theoretical Chemistry - November 1, 2017 Category: Chemistry Source Type: research