The use of model potentials in calculation of the fullerene electron structure

摘要

The results of investigation of the fullerene C/sub 60/ 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 extent, the real geometry of the molecule C/sub 60/ and the screening of the nuclei Coulomb field by the inner-shell electrons. The single-electron wave functions and energies are calculated in both Hartree and Hartree-Fock approximations for the averaged term configuration s/sup 2/ p/sup 6/ d/sup 10/ f/sup 14/ g/sup 18/ h/sup 10/ of 60 outermost valence electrons. The inner-shell electrons are included effectively into the molecular ionic core. The parameters {/spl theta//sub 0/,/spl phi//sub 0/} of the potential are chosen to provide the best correspondence of single-electron energies and the experimental ionization thresholds IP/sub 1/=7.58 eV, IP/sub 2/=11.50 eV. The calculation showed a good agreement between the calculated results and experimental data. Therefore the use of the potential in a chosen direction is rather promising as to the successful calculation of the 240 valence electron configuration as well as to the calculation of exited discrete and continuous spectrum configurations. All that allow utilization of well-developed methods of the theoretical atomic physics to investigate spectroscopic properties of highly-symmetrical molecular clusters.