AN ABINITIO STUDY OF THE MOLECULES P2O AND P2O+

This paper presents a detailed ab initio study of the molecules P2O and P2O+ at the Hartree-Fock, and Multi-Reference Single and Double Excitation Configuration Interaction levels. An analysis of the geometries and relative stabilities of both molecules is presented, together with a discussion of the dissociation channels and of the electronic spectrum of linear P2O. The results for the ionic species P2O+ suggest a cyclic geometry for this molecule, as indicated by the calculated vibrational frequencies. The calculations also indicate a surface crossing at a relatively low energy which might lead to P2O dissociation and may hence be one of the factors contributing to the failure to detect it at room temperatures.