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Title:Multidimentional Normal Mode Calculations For The Oh Vibrational Spectra Of (h2o)3+, (h2o)3+ar, H+(h2o)3, And H+(h2o)3ar
Author(s):Kuo, Jer-Lai
Contributor(s):Takahashi, Kaito; Tan, Jake Acedera; Chuang, Hsiao-Han; Li, Ying-Cheng
Subject(s):Mini-symposium: Beyond the Mass-to-Charge Ratio: Spectroscopic Probes of the Structures of Ions
Abstract:Recent experimental observations of (H$_2$O)$_3^+$, (H$_2$O)$_3^+$Ar, H$^+$(H$_2$O)$_3$, and H$^+$(H$_2$O)$_3$Ar clusters in the region 1400-3800 \wn show that the OH stretching vibration has distinct characteristics.\footnote{Jeffrey M. Headrick, Eric G. Diken, Richard S. Walters, Nathan I. Hammer, Richard A. Christie, Jun Cui, Evgeniy M. Myshakin, Michael A. Duncan, Mark A. Johnson, Kenneth D. Jordan, Science, 2005, \textbf{17}, 1765.}\footnote{Kenta Mizuse, Jer-Lai Kuo and Asuka Fujii, Chem. Sci., 2011, \textbf{2}, 868.}\footnote{Kenta Mizuse and Asuka Fujii, J. Phys. Chem. A, 2013, \textbf{117}, 929.} Multidimensional normal mode calculations were carried out for OH stretching vibrations in the 1200-4000 \wn photon energy range. The potential energy and dipole surfaces were evaluated by using first-principles methods. By comparing the calculated frequencies and intensities of OH stretching vibration with experimental spectra, we found that the assignment of OH strecthing of H$_3$O$^+$ moiety and free OH strectching vibration have resonable agreement with experimental data.
Issue Date:2014-06-19
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Kuo, J.; Takahashi, K.; Tan, J.A.; Chuang, H.; Li, Y. MULTIDIMENTIONAL NORMAL MODE CALCULATIONS FOR THE OH VIBRATIONAL SPECTRA OF (H2O)3+, (H2O)3+Ar, H+(H2O)3, AND H+(H2O)3Ar. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.RG03
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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