Quantum Chemical Calculations of C₆₀ Vibrational Frequencies and Electronic States

Abstract

In this work, we present quantum chemical calculations of the structure, the normal modes of vibration, and the electronic states of neutral and negatively charged C₆₀- After a brief description of the methods used in the calculations, we critically examine the prediction made by this group several years ago (before of the experimental availabilty) of the vibrational frequencies of neutral C¹ ₆₀- Based on the success of this prediction, we present results for the frequency scattering of ¹³C substituted C₆₀ isotopomers. Then we review the assignment of the S₀-S₁ vibronic structure for neutral C² ₆₀. The discussion proceeds with the calculation of the point group symmetries and the energies of the lowest lying electronically excited states of C₆₀ polyanions³. Finally, the vibrational frequencies and the optimized structures of C₆₀ ⁶⁻ and C₆₀ ³⁻ are compared with experimentally available results.