BOUND STATES OF $CO_{2}{^{-}}$
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Date
1980
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Ohio State University
Abstract
Potential curves for $CO_{2}{^{-}}(^{2}A_{1})$ are computed as a function of bending angle for several CO bondlengths. In the case of $X^{2}A_{1}$, uncorrelated calculations yield an electron affinity of -1.19 eV and a minimum energy of intersection for $CO_{2}(X^{1}A_{1})/CO_{2}{^{-}}(X^{2}A_{1})$ which is $\sim0.14$ eV above the minimum energy of $CO_{2}{^{-}}(X^{2}A_{1})$. The substantial differences between these values and previously reported values (-0.36 ev, 0.40 ev, respectively) are due to the presence of higher angular momentum atomic functions in the present work. Calculations in progress appear to predict an excited state of $^{2}A_{1}$ symmetry. This state is diffuse in character and, as suggested in earlier $works,^{1,2}$ apparently represents the bonding of the added electron to the $CO_{2}$ dipole.
Description
$^{1}$P. J. Bruna, S. D. Peyerimhoff, and R. J. Buenker, Chem. Phys. Letters 39, 211 (1976). $^{2}$H. S. Taylor, preprint, private communication, Los Angeles, California.
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