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 H2O and H2S with respect to hydrate formation, we have studied theoretically the (H2O)21 and (H2O)20 · H2S cluster systems. For each cluster, two isomers resulting from insertion of an H2O or H2S molecule into a dodecahedral (H2O)20 cage were examined. The calculations were performed using the density functional and RIMP2 methods. © 2006 Elsevier B.V. All rights reserved.

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Details

Item Type:	Article
Status:	Published
Creators/Authors:	Creators Email Pitt Username ORCID McCarthy, VN Jordan, KD jordan@pitt.edu JORDAN
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:	02 Feb 2019 15:56
URI:	http://d-scholarship.pitt.edu/id/eprint/18238

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