J. Pacansky, J.S. Chang, et al.
Tetrahedron
SCF ab-initio computations are performed for the ground states of CO 2 and CO2-. The CO2 and CO 2- 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 6α1 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. Copyright © 1975 American Institute of Physics.
J. Pacansky, J.S. Chang, et al.
Tetrahedron
J. Pacansky
Journal of Physical Chemistry
J. Pacansky, C.R. England
Journal of Physical Chemistry
J. Pacansky, R.J. Waltman
Chemistry of Materials