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

Abstract

SCF a b‐i n i t i o 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 6a 1 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.