The Use of Model Potentials in Calclation of the Fullerene Electron Structure
The results of investigation of the fullerene C60 ground state electron structure obtained with the use of model spherical-symmetric potentials of electron-nuclear interaction are presented. The following models: the rectangular potential well, the potential of the uniformly charged sphere, and the potential “in a chosen direction” are used in the calculations. The new potential “in a chosen direction” has been used for the first time, so that the corresponding results are of the most interest. We suppose this potential takes into account, to a certain extend, the real geometry of the molecule C60 and the screening of the nuclei Coulomb field by the inner-shell electrons. The single-electron energies are calculated in both Hartree and Hartree-Fock approximations for the averaged term configuration of 60 outermost valence electrons. The inner-shell electrons are included effectively into the molecular ionic core. The parameters of the potential are chosen to provide the best correspondence of single-electron energies and the experimental ionization thresholds IP1=7.58 eV , IP2=11.50 eV. The calculation showed a good agreement between the calculated results and experimental data. All that will allow utilization of well-developed methods of the theoretical atomic physics to investigation of spectroscopic properties of highly-symmetrical molecular clusters
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Issue: 6, 2006
Series of issue: Sciences
Rubric: Brief Messages
Pages: 170 — 171
Downloads: 869