Predicted Infrared and Raman Spectra for Neutral Ti₈C₁2 Isomers

الأصل · EN

Using a density-functional based algorithm, the full IR and Raman spectra are calculated for the neutral Ti₈C₁2 cluster assuming geometries of Th, Td, D2d and C3v symmetry. The Th pentagonal dodecahedron is found to be dynamically unstable. The calculated properties of the relaxed structure having C3v 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.