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Valence-bond studies of AH2 molecules

IV. A comparison of minimal basis set calculations on H2O and H2S


Minimal Slater basis set calculations are reported for H2S. The calculations used both natural and hybrid atomic orbitals. The calculations were performed at H-S-H bond angles of 90 °, 92.2 ° and 95 °. The results are compared with similar calculations on H2O and with calculations using the molecular orbital approximation. The only definite trend found in going from H2O to H2S is that the importance of the SH+H structure decreases. Changes in the relative importance of covalent and ionic structures depend upon which measure of importance is used. Calculations using a set of orthogonal hybrid orbitals again find the hybrid orbitals exhibiting “non-perfect following” behaviour with the hybrids remaining at about the equilibrium bond angle. Localized molecular orbitals were found to move in the opposite direction to the change in the H-S-H bond angle.

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Doonan, I.J., Maclagan, R.G.A.R. Valence-bond studies of AH2 molecules. Theoret. Chim. Acta 50, 87–91 (1978). https://doi.org/10.1007/BF00552498

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Key words

  • Valence-bond
  • H2S