Electron Correlation Effects in Multicharged Ions of Icosahedral C₆₀Fullerene

Abstract

The SCF-CI calculations of the many-electron states of high-symmetry 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 for C 60 ions with charges À4 to þ3 are reported. Four different parametrizations for the electron-electron (e-e) potential are used within the spatial p-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 can lead to a correct prediction of the energies of C ÀN 60 anions providing for the three e-e parametrizations, the correction of the carbon valence ionization potential by $ 2.5 eV.

Distribution of field-induced charges in C60 fullerite

“…An analysis of the results of quantum mechanical calculations both semiempirical and ab initio [14][15][16] shows that the approximation (2) is rather accurate for several electrons or holes. The higher-order terms can violate the independence of the charge-profile shape on the concentration of injected charges.…”