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Title:A Theoretical Study On The Structural Evolution Of Ionized Water Clusters, (h2o)n+, N ≤ 3 ~ 8
Author(s):Kuo, Jer-Lai
Contributor(s):Tsai, Ming-Kang; Li, Ying-Cheng; Lu, En-Ping
Subject(s):Mini-symposium: Beyond the Mass-to-Charge Ratio: Spectroscopic Probes of the Structures of Ions
Abstract:Based on similairity between vibrational spectra of H$^+$(H$_2$O)$_n$ and (H$_2$O)$_n$$^+$, it has been suggestted that the structure of (H$_2$O)$_n$$^+$can be understood as H$^+$(H$_2$O)$_{n-1}$OH.\footnote{K. Mizuse, J.-L Kuo, A. Fujii, Chem. Sci. 2011, 2, 868, K. Mizuse, A. Fujii, J. Phys. Chem. A 2013, 117, 929} Dominating isomers for n$\le$5 have been analyzed in detail based on free OH stretching modes. In this work, we perform extensive search for local minima structures for n=5\~{}8 with first-principles methods. More than 600 stable isomers were located for n=8. Based on these structures, we analyze the structural evolution, assign the OH stretching regions and the solvation of OH radical in (H$_2$O)$_n$$^+$.
Issue Date:2014-06-19
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Kuo, J.; Tsai, M.; Li, Y.; Lu, E. A THEORETICAL STUDY ON THE STRUCTURAL EVOLUTION OF IONIZED WATER CLUSTERS, (H2O)n+, n ≤ 3 ~ 8. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.RG02
Genre:Conference Paper / Presentation
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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