Isotope effects on the Raman spectrum of buckminsterfullerene, C60

Abstract

The Raman spectrum of C60 was calculated for molecular samples containing carbon isotopes with natural abundance. The results confirm experimental results indicating that isotopic perturbations are not an important source of silent-mode Raman activity. Detailed predictions for the Raman spectrum of C60 in gas phases or isolating matrices are presented. The accuracy of the theoretical calculations was maximized by using experimental vibrational wavenumbers and bond polarizability parameters fitted to experimental data. Copyright © 2003 John Wiley & Sons, Ltd.