ATMOSPHERIC TRIATOMIC MOLECULAR STUDIES: AB INITIO STUDIES ON THE $CO^{-}_{2}$ ION$^{*}$
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Date
1979
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Ohio State University
Abstract
We have examined the $CO_{2}^{-}$ system at the SCF and MCSCF/CI wavefunction level. The $X^{2}A_{1} (A^{\prime})$ potential energy surface has been scanned to establish the equilibrium geometry, force constants, and fundamental vibrational fequencies for the ground state ion. The bending curves over the range $90^{\circ} - 180^{\circ}$ have been obtained for the potential energy surfaces of the $X^{1}\Sigma^{+}(^{1}A_{1})$ state of $CO_{3}$ and the $X^{2}A_{1}(^{2}\Pi)$ state of $CO_{2}^{-}$. The intersection locus of the surfaces for the $X^{1}\Sigma^{+}_{g}(^{1}A)$ and $X^{2}A_{2}(^{2}A^{\prime})$ states of $CO_{2}$ and $CO^{-}_{2}$ is the established by the method previously introduced for the $N_{2}O/N_{2}O{^{-}}$ $intersection^{1}$ with a recently determined value of the adiabatic electron affinity of $CO_{2}.^{2}$
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$^{*}$ Supported in part by the Air Force Office of Scientific Research $^{1}$ D. G. Hopper, A. C. Wahl, R. L. C. Wu and T. O. Tiernan, J. Chem. Phys. 65, 5474 (1976) $^{2}$ D. G. Hopper, E. C. Sachs, R. L. C. Wu and T. O. Tiernan, Proceedings of the 27th Ann. Conf. Mass Spectrum Allied Topics, Seattle, June 3-8, 1979.
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