Predicted Infrared and Raman Spectra for Neutral Ti_8C_12 Isomers

2); (2) Naval Research Laboratory; (3) Pennsylvania State University); A. W. Castleman (3) ((1) Georgetown University; Mark R. Pederson (2); M. L. Lyn (3); Tunna Baruah (1

arxiv: cond-mat/0211219 · v1 · submitted 2002-11-12 · ❄️ cond-mat.mtrl-sci

Predicted Infrared and Raman Spectra for Neutral Ti₈C₁2 Isomers

Tunna Baruah (1 , 2) , Mark R. Pederson (2) , M. L. Lyn (3) , A. W. Castleman (3) ((1) Georgetown University , (2) Naval Research Laboratory , (3) Pennsylvania State University) This is my paper

classification ❄️ cond-mat.mtrl-sci

keywords calculatedexperimentalfoundinfraredneutralramanresultsspectra

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Using a density-functional based algorithm, the full IR and Raman spectra are calculated for the neutral Ti_8C_12 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.

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Predicted Infrared and Raman Spectra for Neutral Ti₈C₁2 Isomers

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