Bonding in molecular dications from the classical valence bond viewpoint. A case study of CO2+ Original Research Article

Using the classical valence bond and atoms-in-molecules approaches, low-lying electronic states of the dication of carbon monoxide have been calculated. The potential energy curves were found to be in agreement with former accurate ab initio calculations concerning the features associated with the metastabilty of corresponding states. Correlations between the symptomatic features of the energy profile of the dication along the dissociation coordinate and the wave function composition in terms of atomic electron configurations and VB structures were utilized to discuss the nature of bonding in metastable species.