The electronic structures of carbon monoxide and carbon dioxide

Abstract

By means of the self-consistent LCAO method, electronic structures are assigned to the ground states of carbon monoxide and carbon dioxide, to their ions and to their more important excited states (CO: X 1 Ʃ + , A 1 II, B 1 Ʃ + ; CO + : X 2 Ʃ + , A 2 II, B 2 Ʃ + ; CO 2 , 1 Ʃ g + ; CO 2 : 2 II g , 2 II u , 2 Ʃ u + ). Carbon monoxide, which exhibits many unusually interesting features, has been treated at some length. It has been possible to compare, systematically, the bonding in these different systems and to correlate the various carbon-oxygen internuclear distances. The analysis of the divalent states of carbon has been pursued in detail, since this will also have a bearing on the structure of the isonitriles.