Using a density-functional based algorithm, the full infrared and Raman spectra are calculated for the neutral ${\mathrm{Ti}}_8{\mathrm{C}}_{12}$ cluster assuming geometries of $T_h,$ $T_d,$ $D_{2d},$ and $C_{3v}$ symmetry. The $T_h$ pentagonal dodecahedron is found to be dynamically unstable. The calculated properties of the relaxed structure having $C_{3v}$ symmetry are found to be in excellent agreement with experimental gas-phase infrared results, ionization potential and electron affinity measurements. Consequently, the results presented may be used as a reference for further experimental characterization using vibrational spectroscopy.

• Received 28 June 2002

DOI:https://doi.org/10.1103/PhysRevA.66.053201