http://www.cnr.it/ontology/cnr/individuo/prodotto/ID181130
Improvement in hydrogen bond description using van der Waals-corrected DFT: The case of small water clusters (Articolo in rivista)
- Type
- Label
- Improvement in hydrogen bond description using van der Waals-corrected DFT: The case of small water clusters (Articolo in rivista) (literal)
- Anno
- 2009-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1016/j.cplett.2009.05.049 (literal)
- Alternative label
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Pier Luigi Silvestrelli (literal)
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Note
- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- Dipartimento di Fisica \"G. Galilei'',
Universita' di Padova, via Marzolo 8, I-35131 Padova, Italy
and DEMOCRITOS National Simulation Center, Trieste, Italy (literal)
- Titolo
- Improvement in hydrogen bond description using van der Waals-corrected DFT: The case of small water clusters (literal)
- Abstract
- The method recently developed to
include van der Waals interactions in DFT using Wannier
functions is applied to small water clusters,
characterized by Hydrogen-bonding interactions.
In particular, water
hexamer represents a critical test case since
it is relevant for the condensed phases of water
and has four low-energy isomers with similar binding energies.
We are able to achieve results
close to those obtained by high-level quantum chemistry methods
and we find that inclusion of
van der Waals effects is crucial for an appropriate
description of the Hydrogen bonds and to get accurate
dissociation-energy estimates.
The relevance of these results for DFT simulations of
liquid water is finally discussed. (literal)
- Autore CNR
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