Toward a general theory of hydrogen bonding: A study of hydrogen bonds involving H2O and HF

Abstract

The method of localized charge distributions is used to analyze the difference in hydrogen-bond strength between H2OHOH and H2OHF in terms of the competition between the electronic kinetic energy and the potential energy. The main source of the difference is a relatively larger decrease in the electronic kinetic and potential energy of the F core and the HF bond, respectively, upon polarization. The source of the differences is the larger nuclear charge of F. The kinetic energy decrease is related to the second central moment of the density through the uncertainty principle. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 341–358, 2000