Abstract
Point charge models for LiH. CH4, and H2O are presented. The models preserve the correct total charge and dipole moment of the molecules. Relations between spherical Gaussian wave function values and point charge model values of a variety of one-electron molecular properties are derived. The errors inherent in some of the point charge model values are of two types: those which may be large but are easily evaluated and those which are small and diminish rapidly as the distance from the molecule increases. The models are shown to be a reliable means of calculating one-electron properties and possible uses of the models are suggested.
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Tait, A.D., Hall, G.G. Point charge models for LiH, CH4, and H2O. Theoret. Chim. Acta 31, 311–324 (1973). https://doi.org/10.1007/BF00527558
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DOI: https://doi.org/10.1007/BF00527558