Results on wave functions and energy values for the 1sσ2pσ3Σu and 1sσ2sσ3Σg states of H2, obtained by a variational method, are given. The nuclear separations considered range from 1.3aH to 2.9aH. The errors in the computed energies for the 3Σu state are of the order of 0.001 atomic unit, while the computed energies for the 3Σg state are in general more accurate. Rootmean-square errors in the wave functions are of the order of 2 percent.
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Coolidge et al. (1938) studied this question.
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