SCF a b-i n i t i o ground state energy surfaces for CO2 and CO2−

SCF ab-initio computations are performed for the ground states of CO2 and CO2−. The CO2 and CO2− potential surfaces have been obtained over a large region of space; in particular, the intersection of these two surfaces. Our results predict that the stability of CO2− depends strongly on whether it is formed near the equilibrium bond angle (135°), the most stable situation, or at significantly different angles. The calculations show that the 6a1 molecular orbital of CO2− is diffuse in character and that the computed equilibrium geometry (bond angle, 135.3°, bond length, 2.35 bohr) and electron affinity (−0.36 eV) are consistent with experiment.