The low-lying doublet electronic excited states of TiO2−: A symmetry adapted cluster–configuration interaction (SAC-CI) study

Abstract

The low-lying doublet excited states of the singly charged TiO2 anion (TiO2−) were investigated by the SAC-CI method. The vertical excitation spectrum of TiO2− was calculated at the SAC-CI/aug-cc-pVTZ levels. The ground electronic state (X2A1) and the lowest two valence excited states (22A1 and 12B1) having bound characters were optimized to stable C2v structures. A dipole-bound state (2A1) was found and optimized to a C2v structure. The adiabatic energies of the 22A1, 12B1, and dipole-bound states were obtained.