Predicted Infrared and Raman Spectra for Neutral Ti_8C_12 Isomers

Details Predicted Infrared and Raman Spectra for Neutral Ti_8C_12 Isomers Predicted Infrared and Raman Spectra for Neutral Ti_8C_12 Isomers

2002-11-12

arxiv.org/abs/cond-mat/0211219v1

Physics

Condensed Matter

Materials Science

6 pages, 5 figures. Physical Review A, 2002 (in press)

Scientific paper

10.1103/PhysRevA.66.053201

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.

Affiliated with

Also associated with

No associations

Rating

Predicted Infrared and Raman Spectra for Neutral Ti_8C_12 Isomers does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Predicted Infrared and Raman Spectra for Neutral Ti_8C_12 Isomers, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Predicted Infrared and Raman Spectra for Neutral Ti_8C_12 Isomers will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-18868