Multidimentional Normal Mode Calculations For The Oh Vibrational Spectra Of (h2o)3+, (h2o)3+ar, H+(h2o)3, And H+(h2o)3ar

Kuo, Jer-Lai

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https://hdl.handle.net/2142/51065 Copy

Description

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

Issue Date

2014-06-19

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/51065

DOI

https://doi.org/10.15278/isms.2014.RG03

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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