Analysis of Calculations on Some Oxygen Hydrides

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.