@article{pittir18238, volume = {429}, number = {1-3}, month = {September}, author = {VN McCarthy and KD Jordan}, title = {Structure and stability of the (H{\ensuremath{<}}inf{\ensuremath{>}}2{\ensuremath{<}}/inf{\ensuremath{>}}O){\ensuremath{<}}inf{\ensuremath{>}}21{\ensuremath{<}}/inf{\ensuremath{>}} and (H{\ensuremath{<}}inf{\ensuremath{>}}2{\ensuremath{<}}/inf{\ensuremath{>}}O){\ensuremath{<}}inf{\ensuremath{>}}20{\ensuremath{<}}/inf{\ensuremath{>}} ? (H{\ensuremath{<}}inf{\ensuremath{>}}2{\ensuremath{<}}/inf{\ensuremath{>}}S) clusters: Relevance of cluster systems to gas hydrate formation}, journal = {Chemical Physics Letters}, pages = {166 -- 168}, year = {2006}, url = {http://d-scholarship-dev.library.pitt.edu/18238/}, 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. {\copyright} 2006 Elsevier B.V. All rights reserved.} }