MCSCF response calculations of the excited states properties of the O2 molecule and a part of its spectrum

Abstract

A number of transitions including the triplet–singlet band f′¹Σ_u⁺←X³Σ_g⁻, have been studied by ab initio multi-configurational self-consistent field (MCSCF) response methods. Potential energy curves for eight excited states obtained by linear response calculation are in a good agreement with recent experimental data and exhibit some new findings. Quadrupole moments for the 12 lowest states have been calculated which can be used for intermolecular interaction analysis and solvent shift estimations. The nuclear quadrupole coupling constant, magnetizability tensor, nuclear spin–rotation coupling constant and rotational g-factor are also presented. For the three lowest singlet states these parameters are analyzed in detail.