Theory of the Hydrogen Bond: Ab Initio Calculations on Hydrogen Fluoride Dimer and the Mixed Water–Hydrogen Fluoride Dimer
- 15 May 1970
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 52 (10) , 5085-5094
- https://doi.org/10.1063/1.1672746
Abstract
High-accuracy molecular orbital calculations have been carried out on different geometries of the hydrogen fluoride dimer and the mixed water–hydrogen fluoride dimer. A zigzag (near linear) structure is predicted for the hydrogen fluoride dimer with a dimerization energy in reasonable agreement with experiment. One geometry of the mixed water–hydrogen fluoride dimer has a very large stabilization energy (10 kcal/mole), and a microwave experiment is proposed to determine its exact structure. Changes in molecular properties and charge distribution upon dimer formation are calculated and a dimer rotational barrier determined.Keywords
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