Abstract
Available structural and thermochemical information concerning small halide molecules (fluorides, chlorides, bromides, and iodides) has been fit to by an extension of the current hydrocarbon force field. It is found that the fit to structural information is good to approximately within experimental error, and predictions are made for many compounds. Heats of formation and energy differences between isomers, conformers, etc. are generally well calculated, but there are some small, though definite, systematic errors. These may be due to solvent effects. The calculations are then extended to dihalides, by inclusion of an electrostatic term and additional parameters involving halogen-halogen interactions. While dihalides and certain tetrahalides can be usually fit very well, the same parameters are not adequate for the treatment of other polyhalides.
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