Accurate ab initio potential curve for the ground state of O2

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 configurations that lead to proper molecular dissociation. For the ground state of O2 calculations with several different wavefunctions are used to assess the importance of various configurations. The calculated energies of the first ten 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 calculated dissociation energy is 4.99 eV, which is 95.7% of the experimental value.

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