Predicted infrared and Raman spectra for neutral Ti{sub 8}C{sub 12} isomers

Journal Article · Fri Nov 01 00:00:00 EST 2002 · Physical Review. A

DOI:https://doi.org/10.1103/PhysRevA.66.053201· OSTI ID:20632313

Baruah, Tunna ^[1]; Pederson, Mark R ^[2]; Lyn, M L; Castleman, Jr, A W ^[3]

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1. Department of Physics, Georgetown University, Washington, DC 20057 (United States)
2. Center for Computational Materials Science, Code 6390, Naval Research Laboratory, Washington, DC 20375 (United States)
3. Departments of Chemistry and Physics, Pennsylvania State University, University Park, Pennsylvania 16802 (United States)

Using a density-functional based algorithm, the full infrared and Raman spectra are calculated for the neutral Ti{sub 8}C{sub 12} cluster assuming geometries of T{sub h}, T{sub d}, D{sub 2d}, and C{sub 3v} symmetry. The T{sub h} pentagonal dodecahedron is found to be dynamically unstable. The calculated properties of the relaxed structure having C{sub 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.

• OSTI ID: 20632313
• Journal Information: Physical Review. A, Vol. 66, Issue 5; Other Information: DOI: 10.1103/PhysRevA.66.053201; (c) 2002 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ABSORPTION SPECTROSCOPY
AFFINITY
ALGORITHMS
DENSITY FUNCTIONAL METHOD
GEOMETRY
INFRARED SPECTRA
IONIZATION POTENTIAL
ISOMERS
MOLECULAR CLUSTERS
RAMAN SPECTRA
SYMMETRY
TITANIUM COMPOUNDS
VIBRATIONAL STATES