title: Vibrational properties of noble gas endohedral fullerenes.
abstract: Analysis of IR and Raman spectra of Ar@C(60) and Kr@C(60) shows that the incorporation of noble gas atoms causes a blue shift of low energy vibrations, which have radial character, and a red shift of higher energy ones which have a tangential character movement. The mechanism of these phenomena is explained on the basis of ab initio numerical experiments with DFT and MP2 procedures. Methodological discussions are advanced, altogether with a scheme for the estimation of the van der Waals interaction between fullerene and noble gas, based on the frequency shifts.
authors.affiliation: Institute of Physical Chemistry, Splaiul Independentei 202, Bucharest 060021, Romania. cfanica@yahoo.com
authors.forename: Fanica
authors.initials: F
authors.lastname: Cimpoesu
authors.forename: Seitaro
authors.initials: S
authors.lastname: Ito
authors.forename: Hidekazu
authors.initials: H
authors.lastname: Shimotani
authors.forename: Hidenori
authors.initials: H
authors.lastname: Takagi
authors.forename: Nita
authors.initials: N
authors.lastname: Dragoe