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