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Toward a general theory of hydrogen bonding: A study of hydrogen bonds involving H 2 O and HF
Author(s) -
Minikis Ryan M.,
Jensen Jan H.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(2000)76:3<341::aid-qua4>3.0.co;2-5
Subject(s) - kinetic energy , chemistry , hydrogen , atomic physics , polarization (electrochemistry) , computational chemistry , moment (physics) , hydrogen bond , potential energy , bond energy , molecule , physics , quantum mechanics , organic chemistry
The method of localized charge distributions is used to analyze the difference in hydrogen‐bond strength between H 2 OHOH and H 2 OHF 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