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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