Isotope effects on the Raman spectrum of buckminsterfullerene, C₆₀

Abstract

The Raman spectrum of C 60 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 C 60 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.