The potential energy curves of the X 2Πg, a 4Πu, A 2Πu, b 4Σ−g, B 2Σ−g, 2Πu, and c 4Σ−u states of O+2 obtained using the multiconfigurational spin tensor electron propagator method

Abstract

With electron propagator methods, electronic ionization and attachment energies are obtained directly. The multiconfigurational spin tensor electron propagator method (MCSTEP) is explicitly designed for systems with open shell and/or nondynamical correlation in the initial state. We apply MCSTEP to O2 at several internuclear separations and obtain and report the MCSTEP potential energy curves and the spectroscopic constants for the X 2Πg, a 4Πu, A 2Πu, b 4Σ−g, B 2Σ−g, 2Πu, and c 4Σ−u states of O+2.