Search

THE SINGLE-PHOTON DOUBLE-IONIZATION OF NE VALENCE SHELL // Tomsk State Pedagogical University Bulletin. 1998. Issue 5 (8). P. 26-34

// Tomsk State Pedagogical University Bulletin. 1998. Issue 5 (8). P. 34-40

The Use of Model Potentials in Calclation of the Fullerene Electron Structure // Tomsk State Pedagogical University Bulletin. 2006. Issue 6 (57). P. 170-171

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