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Abstract:

Sviluppo e Studi Superior! in Sardegna (CRS4). The geometries, interaction energies, and harmonic vibrational frequencies of water clusters (with up to 8 molecules) have been studied using density functional theory (DFT) at the gradient corrected level. The water monomer and water dimer calculations have been used as benchmarks to investigate different choices for basis sets and density functionals. Our results for larger clusters agree with both available high-level ab initio calculations and experimental information. The calculations of the vibrational frequencies and IR absorption intensities for the larger clusters, for which no other reliable quantum-chemical calculation is available, are presented to facilitate the frequency assignment of experimental spectra.

Registro:

Documento: Artículo
Título:Small clusters of water molecules using density functional theory
Autor:Estrin, D.A.; Paglieri, L.; Corongiu, G.; Clementi, E.
Filiación:Centra di Ricerca, P.O. Box 1048, 09100 Cagliari, Italy
Université L Pasteur, 3 rue de l'Université, 67084 Strasbourg Cedex, France
INQUIMAE. Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria. Pab. II, (1428) Buenos Aires, Argentina
Año:1996
Volumen:100
Número:21
Página de inicio:8701
Página de fin:8711
DOI: http://dx.doi.org/10.1021/jp950696w
Título revista:Journal of Physical Chemistry
ISSN:00223654
PDF:https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00223654_v100_n21_p8701_Estrin.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223654_v100_n21_p8701_Estrin

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Citas:

---------- APA ----------
Estrin, D.A., Paglieri, L., Corongiu, G. & Clementi, E. (1996) . Small clusters of water molecules using density functional theory. Journal of Physical Chemistry, 100(21), 8701-8711.
http://dx.doi.org/10.1021/jp950696w
---------- CHICAGO ----------
Estrin, D.A., Paglieri, L., Corongiu, G., Clementi, E. "Small clusters of water molecules using density functional theory" . Journal of Physical Chemistry 100, no. 21 (1996) : 8701-8711.
http://dx.doi.org/10.1021/jp950696w
---------- MLA ----------
Estrin, D.A., Paglieri, L., Corongiu, G., Clementi, E. "Small clusters of water molecules using density functional theory" . Journal of Physical Chemistry, vol. 100, no. 21, 1996, pp. 8701-8711.
http://dx.doi.org/10.1021/jp950696w
---------- VANCOUVER ----------
Estrin, D.A., Paglieri, L., Corongiu, G., Clementi, E. Small clusters of water molecules using density functional theory. 1996;100(21):8701-8711.
http://dx.doi.org/10.1021/jp950696w