Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
89 (1988), S. 5787-5793
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Accurate local density-functional calculations of the electron density distribution in the H2O dimer are performed and, in order to distinguish intramolecular charge shifts from intermolecular charge transfer, analyzed in terms of an expansion in atom-centered multipole moments. The dependence on basis set and basis set superposition error of the electron density redistribution upon forming the hydrogen bonded complex has been examined. A model study reveals that only strong hydrogen bonds induce electron density redistributions large enough to be observable by means of x-ray diffraction.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.455554
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