Electronic structure investigation of neutral titanium oxide molecules Ti_xO_y

K.S. Jeong, C. Chang, E. Sedlmayr and D. Sülzle

Journal of Physics B, 33, 3417-3430 (2000)

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Abstract:

Electronic and structural properties of energetically low-lying isomers of isolated TixOy (x=1-6, y=1-12) molecular systems have been investigated by density functional theoretical methods. A variety of stationary points is thoroughly characterised. We report total cluster energies, equilibrium geometries, and harmonic vibrational wave numbers.