| Tartalom: |
http://real.mtak.hu/37512/ |
| Archívum: |
MTA Könyvtár |
| Gyűjtemény: |
Status = Published
Type = Article
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| Cím: |
On Dipole Moments and Hydrogen Bond Identification in Water Clusters
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| Létrehozó: |
BakĂł, Imre
Mayer, IstvĂĄn
|
| Kiadó: |
American Chemical Society
|
| Dátum: |
2016
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| Téma: |
QD04 Organic chemistry / szerves kĂŠmia
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| Tartalmi leírás: |
It is demonstrated that the localized orbitals calculated for
a water cluster have small delocalization tails along the
hydrogen bonds, that are crucial in determining the resulting
dipole moments of the system. (By cutting them, one gets much
smaller dipole moments for the individual monomersîclose to
the values one obtains by using a Bader-type analysis.) This
means that the individual water monomers can be delimited
only in a quite fuzzy manner, and the electronic charge
density in a given point cannot be assigned completely to
that or another molecule. Thus, one arrives to the brink of
breaking the concept of a water cluster consisting of
individual molecules. The analysis of the tails of the
localized orbitals can also be
used to identify the pairs of water molecules actually
forming hydrogen bonds.
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| Nyelv: |
angol
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| Típus: |
Article
PeerReviewed
info:eu-repo/semantics/article
|
| Formátum: |
text
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| Azonosító: |
BakĂł, Imre and Mayer, IstvĂĄn (2016) On Dipole Moments and Hydrogen Bond Identification in Water Clusters. JOURNAL OF PHYSICAL CHEMISTRY A, 120 (25). pp. 4408-4417. ISSN 1089-5639
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| Kapcsolat: |
MTMT:3089920; doi:10.1021/acs.jpca.6b03187
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