|
|||||
|
|
AM1 Computed Vibrations in Two C60O Structures |
|
| Authors: | Zdeněk Slanina Filip Uhlík Jean-Pierre François Ludwik Adamowicz |
| Affiliation: | 1. Limburgs Universitair Centrum, Departement SBG Universitaire Campus , B-3590 Diepenbeek, Belgium;2. On a leave of absence from the Academy of Sciences of the Czech Republic , Prague;3. Faculty of Science , Charles University , Prague, 2, Czech Republic;4. Limburgs Universitair Centrum, Departement SBG Universitaire Campus , B-3590 Diepenbeek, Belgium;5. Department of Chemistry , University of Arizona , Tucson, AZ, 85721, USA |
| Abstract: | Harmonic vibrational analysis for fully optimized Cs and C2v structures of C60O has been performed with AM1 quantum-chemical method. The vibrational frequencies, their (partial) symmetry classification and IR intensities are reported, and their relationships to observations discussed. |
| Keywords: | Fullerenes and their derivatives vibrational spectra computations of |