Single-reference electron propagator calculations on vertical ionization energies of ozone

摘要

Vertical ionization energies of ozone are calculated with electron propagator methods that employ a single reference configuration. Reference 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) cationic states requires retention of terms in the superoperator Hamiltonian matrix that have been safely neglected in calculations on the ionization energies of typical, closed-shell molecules. (C) 1998 Elsevier Science B.V. All rights reserved. [References: 34]