Abstract
Large scale ab initio SCF and CI calculations are used to investigate the bond angle dependence of the energy and one-electron properties of the water molecule. The SCF wave functions are used to reinvestigate the Hellmann-Feymann force interpretation of Walsh diagrams. The results are much closer to the ideas of Walsh than those obtained by Coulson and Deb.
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Ferguson, I., Pyper, N.C. A configuration interaction study of the water molecule and interpretation of the walsh diagram. Theoret. Chim. Acta 55, 283–292 (1980). https://doi.org/10.1007/BF00549426
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DOI: https://doi.org/10.1007/BF00549426