AB INITIO POTENTIAL, CURVE CALCULATIONS ON THE $X^{1}\Sigma^{-}_{g}$ STATE OF $O_{2}$
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Date
1982
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
The ground state $X^{3}{\Sigma_{g}}^{-}$ 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.