Energies of low-lying singlet states of as function of bond angle at optimized Ti–O distances.
Energies of low-lying triplet states of as function of bond angle at optimized Ti–O distances.
DFT optimized geometries (Å and deg) and adiabatic excitation energies (eV) of lowest singlet, triplet, and quintet states of .
Leading atomic orbitals of valence molecular orbitals in a.
Vibrational frequencies and IR intensities (km/mol; in square brackets) for DFT (BPW91) optimized geometries of .
Linearization energies (eV) of lowest singlet and triplet states of (BPW91 results).
MRCI vertical excitation energies (eV) for singlet and triplet states of . Oscillator strengths for singlet states. Calculated at the ground state geometry of and 112°.
Properties of and . Ionization potentials (IP)a and electron affinities (EAs)b of . BPW91 results, with B3PW91 energies given in parentheses.
Adiabatic and vertical excitation energies (eV) of the and states of , calculated by DFT (BPW91) and MRCI methods.
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