Ionic and neutral characters in the singlet and triplet reaction potential surfaces of Mg-CO 2

Abstract

The potential energies for the collinear and perpendicular collision between the magnesium atom and the carbon dioxide molecule are studied with ab initio quantum chemical methods. Both the singlet and triplet surfaces are made with neutral and ionic (Mg +(CO 2) −) components. The singlet surface, dissociating into Mg( 1) + CO 2, leads to a bound potential well for a perpendicular collision, and the Mg-CO 2 bond energy is about 810 cm −1. The triplet surface, dissociating into Mg( 3P) + CO 2, shows ionic bonding with a strongly bound well. The lowest potential energy of the triplet state is 3840 cm − higher than that of the singlet state.