Construction and Use of Central Force Models for the Theory of Polyatomic Fluids
- 1 January 1975
- journal article
- other
- Published by Wiley in Israel Journal of Chemistry
- Vol. 14 (S1) , 130-137
- https://doi.org/10.1002/ijch.197500053
Abstract
In order to avoid technical problems posed by nonspherical interactions in the statistical mechanics of liquids, central force models can be devised to describe polyatomic substances. In this approach separate spherical potentials exist for each type of atomic pair. In the case of water, three functions are necessary: VOO(r), VHH(r), and VOH(r); they can be selected so that proper molecules spontaneously form and engage in linear hydrogen bonds. In addition to conventional properties, central force models permit study of molecular vibration and dissociation. Details for NH3, H2O, HF, and CH4 are presented.Keywords
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