A Theoretical Study On The Structural Evolution Of Ionized Water Clusters, (h2o)n+, N ≤ 3 ~ 8

Kuo, Jer-Lai

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https://hdl.handle.net/2142/51032 Copy

Description

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

Issue Date

2014-06-19

Keyword(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$$^+$.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/51032

DOI

https://doi.org/10.15278/isms.2014.RG02

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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