화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals, Vol.427, 335-347, 2005
Electron correlation effects in multicharged ions of icosahedral C-60 fullerene
The SCF-CI calculations of the many electron. states of high-simmetry molecules are discussed with the application to icosahedral fullerene C-60. A method is elaborated that successively takes full advantage of the relations between the integrals and CI matrix elements defined on molecular orbitals (MO) of the symmetry. The results of the SCF-CI calculations fir C-60 ions with charges -4 to +3 are reported. Four different parametrizations for the electron.-electron (e-e) potential are used within, the spatial pi-electron model, two of them are proposed to account for the polarization of carbon, atoms in C-60. The manifestations of electron correlation in ion excitation spectra and correlation functions are discussed in the relation to the e-e potential shape. It is shown that all the e-e potentials call lead to a correct prediction of the energies of C-60(-N) anions providing for the three e-e parametrizations, the correction of the carbon valence ionization potential by similar to 2.5 eV.