ACCURATE AB INITIO POTENTIAL CURVES FOR $O_{2}$
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Date
1977
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Ohio State University
Abstract
An ab initio approach is described for obtaining a quantitative description of the shapes of molecular potential curves. Emphasis is placed upon correlating all the orbital occupancies that lead to proper molecular dissociation. For the ground state of $O_{2}$ the calculated energies of the first 10 vibrational levels above the bottom of the well are within 3 $cm^{-1}$ of the experimental values while the first 22 levels are within 16 $cm^{-1}$ of the experimental values. The importance of correlating non-bonding orbitals will be discussed. Application of the approach to several excited states of $O_{2}$ will also be presented.
Description
This work was supported by Grants DES 74-21688 and ATM 74-21688 from the Atmospheric Sciences Section of the National Science Foundation.
Author Institution: Center for Astrophysics, Harvard College Observatory and Smithsonian Astrophysical Observatory
Author Institution: Center for Astrophysics, Harvard College Observatory and Smithsonian Astrophysical Observatory