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Structure and stability of the (H<inf>2</inf>O)<inf>21</inf> and (H<inf>2</inf>O)<inf>20</inf> · (H<inf>2</inf>S) clusters: Relevance of cluster systems to gas hydrate formation

McCarthy, VN and Jordan, KD (2006) Structure and stability of the (H<inf>2</inf>O)<inf>21</inf> and (H<inf>2</inf>O)<inf>20</inf> · (H<inf>2</inf>S) clusters: Relevance of cluster systems to gas hydrate formation. Chemical Physics Letters, 429 (1-3). 166 - 168. ISSN 0009-2614

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Abstract

In order to gain insight into the factors responsible for the different behavior of H O and H S with respect to hydrate formation, we have studied theoretically the (H O) and (H O) · H S cluster systems. For each cluster, two isomers resulting from insertion of an H O or H S molecule into a dodecahedral (H O) cage were examined. The calculations were performed using the density functional and RIMP2 methods. © 2006 Elsevier B.V. All rights reserved. 2 2 2 21 2 20 2 2 2 2 20


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
McCarthy, VN
Jordan, KDjordan@pitt.eduJORDAN
Date: 29 September 2006
Date Type: Publication
Journal or Publication Title: Chemical Physics Letters
Volume: 429
Number: 1-3
Page Range: 166 - 168
DOI or Unique Handle: 10.1016/j.cplett.2006.06.120
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0009-2614
Date Deposited: 22 Apr 2013 17:42
Last Modified: 30 Mar 2021 12:55
URI: http://d-scholarship.pitt.edu/id/eprint/18238

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