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Characterization of water clusters in organic molecular hosts from density functional theory calculations

Alfonso, DR and Karapetian, K and Sorescu, DC and Jordan, KD (2004) Characterization of water clusters in organic molecular hosts from density functional theory calculations. Journal of Physical Chemistry B, 108 (11). 3431 - 3436. ISSN 1520-6106

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A density functional study of (H O) and (H O) clusters enclosed in organic hosts is undertaken. The calculations use supercells that contain up to 326 atoms. The crystal structures calculated for the (H O) /host and the (H O) /host systems are in qualitative agreement with those obtained from X-ray diffraction studies. The calculations confirm the presence of (H O) clusters with C symmetry in the (H O) /host crystal and verify the existence of one-dimensional chains of fused water hexamers within channels of the (H O) /host crystal. The major differences observed between the calculated and experimental structures are attributed to the limitations of the Perdew-Wang functional for describing long-range dispersion interactions. 2 6 2 8 2 6 2 8 2 8 i 2 8 2 6


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Alfonso, DR
Karapetian, K
Sorescu, DC
Jordan, KDjordan@pitt.eduJORDAN
Date: 18 March 2004
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry B
Volume: 108
Number: 11
Page Range: 3431 - 3436
DOI or Unique Handle: 10.1021/jp0309320
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1520-6106
Date Deposited: 08 Apr 2013 17:23
Last Modified: 30 Mar 2021 12:55


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