The 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.
Vibrational and dielectric properties of C60 from density‐functional perturbation theory / Giannozzi, P.; Baroni, S.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 100:11(1994), pp. 8537-8539. [10.1063/1.466753]
Vibrational and dielectric properties of C60 from density‐functional perturbation theory
Giannozzi, P.;Baroni, S.
1994-01-01
Abstract
The 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
