A computational study of the TiO2 molecule

We have carried out a computational investigation of the ground 1A1 and lowest energy B2 states of the titanium dioxide molecule. The treatment utilized SCF calculations in an extended basis followed by a CI treatment for each geometry. Our ground state geometry agrees well with experiment, while the agreement between the computed vibrational frequency ν1 and the experimental value for a matrix isolated TiO2 is less satisfactory. Population analysis for the ground state indicates less than one excess electron on each oxygen atom. The first excited state has a linear geometry and the singlet and triplet are essentially degenerate.