AB-INITIO MOLECULAR-DYNAMICS OF C-70 - INTRAMOLECULAR VIBRATIONS AND ZERO-POINT MOTION EFFECTS

We present an ab initio calculation of the vibrational properties Of C 70 based on a Car-Parrinello simulation at low temperature and a self- consistent analysis of the atomic trajectories. We compare our results with inelastic neutron scattering and, whenever possible, with infrar ed and Raman measurements. Excellent agreement is found with neutron s cattering data both for structural and vibrational properties. We find that the atomic displacement due to the zero-point motion is of the s ame order as the width of the bond-length distribution. Comments are m ade on several structural determinations and on model calculations.