One-Center Basis Set SCF MO's. III. H2O, H2S, and HCl

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Abstract
One‐center expanded SCF MOwavefunctions are reported for H2O, H2S, and HCl in their ground states. The wavefunctions refer to the calculated equilibrium configurations which agree well with the experimental data. The corresponding computed molecular energies are —75.922436, —397.58906, and —458.83776 a.u., respectively, which are reasonably close to the experimental values. The energy obtained for H2O is found to be near the estimated Hartree—Fock value. The computed electric dipole moment of H2O agrees well with the experimental value, while for H2S and HCl larger discrepancies are found.

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