C2 fragmentation energy of C60 revisited:: theory disagrees with most experiments

Following our earlier work on the subject, we have carried out density functional theory (DFT) and second-order Moller-Plesset perturbation theory (MP2) calculations of the dissociation energy of the reaction C-60 --> C-58 + C-2 using polarized basis sets and geometries optimized with DFT methods. The present theoretical results support an electronic fragmentation energy D-e around 10-11 eV in disagreement with most experimental results that place the dissociation energy D-o (including zero point energy) around 7-8 eV. The plausible errors remaining in the theoretical calculations are unlikely to account for this big difference (2-4 eV). (C) 1998 Published by Elsevier Science B.V. All rights reserved.