Calculation of the potentials for ionization into various states of the cation for a series of polyacenes by the ?SCF method

Abstract

The Fock equations for orbitals of systems with an open shell featuring a single matrix variable (density) are applicable for the excited states of the ion. The calculated potentials for the ionization to cation states of different symmetry obtained by removal of an electron from the inner orbitals for a series of polyacenes provide for the same precision (∼0.1 eV) in the π-electron approximation as for the electronic spectra and lower ionization potentials.