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A Quantitative View of Charge Transfer in the Hydrogen Bond: The Water Dimer Case
Author(s) -
Ronca Enrico,
Belpassi Leonardo,
Tarantelli Francesco
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402321
Subject(s) - dimer , water dimer , intermolecular force , context (archaeology) , hydrogen bond , charge (physics) , molecule , chemical physics , chemistry , computational chemistry , nanotechnology , materials science , physics , organic chemistry , quantum mechanics , paleontology , biology
The hydrogen bond represents a fundamental intermolecular interaction that binds molecules in vapor and liquid water. A crucial and debated aspect of its electronic structure and chemistry is the charge transfer (CT) accompanying it. Much effort has been devoted, in particular, to the study of the smallest prototype system, the water dimer, but even here results and interpretations differ widely. In this paper, we reassess CT in the water dimer by using charge‐displacement analysis. Besides a reliable estimate of the amount of CT (14.6 me) that characterizes the system, our study provides an unambiguous context, and very useful bounds, within which CT effects may be evaluated, crucially including the associated energy stabilization.