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Title

Topological analysis of the electron density distribution in perturbed systems. I. Effect of charge on the bond properties of hydrogen fluoride

AuthorsEspinosa, Enrique; Alkorta, Ibon ; Mata I.; Molins, Elies
Issue Date2005
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 109: 6532- 6539 (2005)
AbstractThe effect of charge on the bond properties of hydrogen fluoride was topologically analyzed. The analysis was carried out at F·· ·H internuclear distances, ranging from 0.8 to 3.0 Å. The dependence of the bond critical point (BCP) topological and energetic properties on the F···H internuclear distance was related to the corresponding behavior of the 3σ bonding molecular orbital (BMO) distribution. The results show the correspondence between the calculated BCP properties and the perturbation on the bonding charge within the full range of internuclear distances.
URIhttp://hdl.handle.net/10261/82075
DOI10.1021/jp050776s
Identifiersdoi: 10.1021/jp050776s
issn: 1089-5639
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