AB INITIO POTENTIAL, CURVE CALCULATIONS ON THE $X^{1}\Sigma^{-}_{g}$ STATE OF $O_{2}$

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1982

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Ohio State University

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The ground state X3Σg− potential curve of the oxygen molecule has been investigated using multi-configuration self-consistent field (MCSCF) and configuration interaction (CT) programs based upon the Graphical Unitary Group Method. Employing a (5u4p2d) Slater type orbital basis set, potential curves from several MCSCF and large-scale multi-reference CI calculations will be presented. Calculated vibrational levels and constants will be compared with existing experimental data. Emphasis has been placed on accurately describing the dissociation of this open-shell, multiply-bonded molecule.

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http://hdl.handle.net/1811/29160

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1980-1989