Polarization model representation of hydrogen fluoride for use in gas‐ and condensed‐phase studies

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Abstract
The polarization model, originally developed to describe deformable and ionizable water molecules, has been extended to hydrogen fluoride. Since electronic polarization is explicitly included, the interaction energy in aggregates of molecules (with or without ions) is nonadditive. The model properly describes the structure of (HF)2, including off‐axis bending of the proton acceptor molecule. Calculations are presented to illustrate elementary gas‐phase reactions involving proton transfer between HF and F−, and H2F+ and F−.