Ionization Potentials of Furan by the Transition Operator Method.

摘要

Ab initio calculations of the ionization energies of furan are performed within the spin-unrestricted and within the restricted Hartree-Fock schemes in the MO LCAO approximation. Convergence problems are encountered in both methods. The removal of the symmetry plane perpendicular to the molecular planes leads to localized deep carbon holes. (Author)