In this paper, we report the results of Monte Carlo (MC) simulations of small N0<:Li+(H20), (1 5 n 5 28) clusters. We looked at the equilibrium structures of the clusters' hydration shells and the adiabatic potential energies of the clusters as functions of interionic distance and cluster size. From these simulations, we discovered the distributions of the water molecules around the ions can be separated into two cases depending on the interionic distance. The first describes the separated-ions case and the second characterizes the complexed ion pair. In addition to looking at the structure of the hydration shells of the clusters, we also examined their energetics. From the MC averaged energies, we obtained an effective adiabatic potential energy curve for each of the clusters. We found that the total potential energy decreases with increasing number of waters implying that the net interaction of the addition of the waters is attractive at all interionic distances. We also noted that the potential energy curves become flatter as the cluster size increases. This suggests that the affinity to form an ion pair decreases as more waters are added. Lastly, we began to see the formation of double minima in the potential energy curves at larger cluster sizes (n = 25, 28). The two minima correspond to intimate ion pairing and solvent-separated ion pairing. The solvent-separated ion pair is more stable than the intimate ion pair by approximately 20 and 18 kcal/mol for the n = 25 and 28 clusters, respectively

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTMonte Carlo simulations of small ion-pair hydrate clusters: hydrated lithium nitrite (NO2-:Li+(H2O)n)Ajit Banerjee, Alice Quigley, Regina F. Frey, Dana Johnson, and Jack SimonsCite this: J. Am. Chem. Soc. 1987, 109, 4, 1038–1043Publication Date (Print):February 1, 1987Publication History Published online1 May 2002Published inissue 1 February 1987https://pubs.acs.org/doi/10.1021/ja00238a009https://doi.org/10.1021/ja00238a009research-articleACS PublicationsRequest reuse permissionsArticle Views91Altmetric-Citations9LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts

ChemInformVolume 18, Issue 19 Physical Inorganic Chemistry ChemInform Abstract: Monte Carlo Simulations of Small Ion-Pair Hydrate Clusters: NO- 2:Li+(H2O)n A. BANERJEE, A. BANERJEE Dep. Chem., Univ. Utah, Salt Lake City, UT 84112, USASearch for more papers by this authorA. QUIGLEY, A. QUIGLEY Dep. Chem., Univ. Utah, Salt Lake City, UT 84112, USASearch for more papers by this authorR. F. FREY, R. F. FREY Dep. Chem., Univ. Utah, Salt Lake City, UT 84112, USASearch for more papers by this authorD. JOHNSON, D. JOHNSON Dep. Chem., Univ. Utah, Salt Lake City, UT 84112, USASearch for more papers by this authorJ. SIMONS, J. SIMONS Dep. Chem., Univ. Utah, Salt Lake City, UT 84112, USASearch for more papers by this author A. BANERJEE, A. BANERJEE Dep. Chem., Univ. Utah, Salt Lake City, UT 84112, USASearch for more papers by this authorA. QUIGLEY, A. QUIGLEY Dep. Chem., Univ. Utah, Salt Lake City, UT 84112, USASearch for more papers by this authorR. F. FREY, R. F. FREY Dep. Chem., Univ. Utah, Salt Lake City, UT 84112, USASearch for more papers by this authorD. JOHNSON, D. JOHNSON Dep. Chem., Univ. Utah, Salt Lake City, UT 84112, USASearch for more papers by this authorJ. SIMONS, J. SIMONS Dep. Chem., Univ. Utah, Salt Lake City, UT 84112, USASearch for more papers by this author First published: May 12, 1987 https://doi.org/10.1002/chin.198719003Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat No abstract is available for this article. Volume18, Issue19May 12, 1987 RelatedInformation