SINGLE-REFERENCE ELECTRON PROPAGATOR CALCULATIONS ON VERTICAL IONIZATION ENERGIES OF OZONE

Vertical ionization energies of ozone are calculated with electron pro pagator methods that employ a single reference configuration. Referenc e determinantal wavefunctions are defined by Hartree-Fock orbitals or by approximate Brueckner orbitals from a coupled-cluster wavefunction. An accurate description of the lowest (2)A(1), B-2(2) and (2)A(2) cat ionic states requires retention of terms in the superoperator Hamilton ian matrix that have been safely neglected in calculations on the ioni zation energies of typical, closed-shell molecules. (C) 1998 Elsevier Science B.V. All rights reserved.