Diabatic potential energy surfaces of H+ + CO

Ab initio adiabatic and diabatic surfaces of the ground and the first excited electronic states have been computed for the H+ + CO system for the collinear (γ = 0°) and the perpendicular (γ = 90°) geometries employing the multi-reference configuration interaction method and Dunning’s cc-pVTZ basis set. Other properties such as mixing angle before coupling potential and before coupling matrix elements have also been obtained in order to provide an understanding of the coupling dynamics of inelastic and charge transfer process.