LOW-LYING IONIZATION-POTENTIALS OF O-3 AND NO2 USING THE MULTICONFIGURATIONAL SPIN TENSOR ELECTRON PROPAGATOR METHOD

The multiconfigurational spin tensor electron propagator method (MCSTE P) is a single particle Green's function (or electron propagator) meth od for determining the low-lying principal vertical ionization potenti als (IPs) and electron affinities (EAs) of atoms and molecules, It was specifically designed to handle cases where the initial state has non dynamical correlation and/or is open shell. We have applied MCSTEP for the first time to triatomic molecules composed entirely of second row atoms. The two cases we present are O-3 and NO2-for the former nondyn amical correlation is present in the ground (initial) state and for th e latter the ground (initial) state is open shell. MCSTEP results are accurate compared to experiment and other forefront theoretical techni ques. (C) 1996 American Institute of Physics.