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EnglishThe vibrational frequencies and electric polarizability of the C-60 molecule, both in the gaseous and in the solid phases, are calculated from first principles using density-functional perturbation theory. This method also allows us-to obtain the infrared and Raman activities which had never been calculated before. Our results are In excellent agreement with-existing experimental data, and they provide accurate predictions for those quantities (such as silent-mode frquencies and vibrational eigenvectors) which are not easily accessible to experiments.
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http://hdl.handle.net/20.500.11767/15946| Titolo: | VIBRATIONAL AND DIELECTRIC-PROPERTIES OF C-60 FROM DENSITY-FUNCTIONAL PERTURBATION-THEORY |
| Autori: | GIANNOZZI P; BARONI S |
| Rivista: | THE JOURNAL OF CHEMICAL PHYSICS |
| Data di pubblicazione: | 1994 |
| Volume: | 100 |
| Fascicolo: | 11 |
| Pagina iniziale: | 8537 |
| Pagina finale: | 8539 |
| Digital Object Identifier (DOI): | 10.1063/1.466753 |
| Appare nelle tipologie: | 1.1 Journal article |
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