Knowledge Bank

Potential curves for $CO2\mathrm{<mrow\; data-mjx-texclass="ORD">-</mrow>}(2A1)$ are computed as a function of bending angle for several CO bondlengths. In the case of $X2A1$, uncorrelated calculations yield an electron affinity of -1.19 eV and a minimum energy of intersection for $CO2(X1A1)/CO2\mathrm{<mrow\; data-mjx-texclass="ORD">-</mrow>}(X2A1)$ which is $\sim 0.14$ eV above the minimum energy of $CO2\mathrm{<mrow\; data-mjx-texclass="ORD">-</mrow>}(X2A1)$. 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 $\mathrm{<mrow\; data-mjx-texclass="ORD">2</mrow>}A1$ 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 $CO2$ dipole.