Abstract
The ground electronic state (X1A1) and nine low-lying singlet electronic excited states (21A1, 31A1, 11A2, 21A2, 11B1, 21B1, 31B1, 11B2, and 21B2) of TiO2 were studied using SAC-CI theory. The geometries of the nine electronic excited states were optimized at the SAC-CI/def2-SVP and SAC-CI/def2-SVPD levels. The adiabatic excitation energies of the nine electronic excited states were obtained from single-point calculations at the SAC-CI/def2-TZVPD//SAC-CI/def2-SVPD and SAC-CI/def2-TZVPPD//SAC-CI/def2-SVPD levels. Stable Cs structures for the 11B1 (A″) and 31B1 (A″) states were determined in this study. For comparison, the X1A1, 11A2, 11B1, and 11B2 states were also studied using the unrestricted DFT theory (UBPW91) with the def2-SVP, def2-SVPD, def2-TZVPD, def2-TZVPPD, and aug-cc-pVTZ basis sets.
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