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Polarization model representation of hydrogen fluoride for use in gas‐ and condensed‐phase studies
Author(s) -
Stillinger Frank H.
Publication year - 1978
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/qua.560140512
Subject(s) - polarization (electrochemistry) , molecule , hydrogen fluoride , acceptor , fluoride , proton , ion , chemistry , hydrogen , gas phase , chemical physics , computational chemistry , atomic physics , molecular physics , inorganic chemistry , physics , condensed matter physics , quantum mechanics , organic chemistry
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 H 2 F + and F − .