Goel, Abha ; Murthy, A. S. N. ; Rao, C. N. R. (1971) Molecular orbital calculations on distorted hydrogen bonds in the water dimer Journal of the Chemical Society - A: Inorganic, Physical, Theoretical . pp. 190-191. ISSN 0022-4944
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Official URL: http://pubs.rsc.org/en/content/articlelanding/1971...
Related URL: http://dx.doi.org/10.1039/J19710000190
Abstract
CNDO/2 MO calculations have been carried out to investigate the effect of distortions of the hydrogen bond in the open water dimer. Linear dimers of water are more stable when the O-H vector is not directed towards the lonepair orbital of the donor oxygen atom, the stability being maximum when the hydrogen is in between the two lonepair orbitals. Bending the hydrogen bond in the water dimer markedly decreases hydrogen-bond energy and increases the dimer energy when the angle of bend is greater than ca. 30°.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Royal Society of Chemistry. |
| ID Code: | 44599 |
| Deposited On: | 22 Jun 2011 12:02 |
| Last Modified: | 22 Jun 2011 12:02 |
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