Abstract
Wavefunctions for OH— and H4O++ are presented in the self-consistent field molecular orbital approximation, using a minimum basis set of Slater-type atomic orbitals. A wavefunction for H4O++ based on a one-center model is also included. A comparison is made, for the isoelectronic series OH—, H2O, H3O+, H4O++ of three methods of calculating molecular energies, namely the two methods already mentioned and a valence bond method. The changing properties of the OH bond in the series are discussed within the self-consistent field approximation by an analysis of the electron distribution. A good correlation is found between the bond strength and the maximum in the bond of the δ function first introduced by Roux.
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