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Title:BINDING BETWEEN NOBEL GAS ATOMS AND PROTONATED WATER MONOMER AND DIMER
Author(s):Kuo, Jer-Lai
Contributor(s):Li, Ying-Cheng
Subject(s):Comparing theory and experiment
Abstract:H$_3$O$^+$ and H$_5$O$_2^+$, Eigen and Zundel forms of the excess proton, are the basic moieties of hydrated proton in aqueous media. Using vibrational pre-dissotion spectra, vibrational spectra of messenager-tagged species are often measured; however, only neat species have been studied in detail by theoretical and computational means. To bridge this gap, we carry out extensive CCSD(T)/aug-cc-pvTZ calculations to investigate the binding between commonly used noble gas (NG) messenagers (He, Ne and Ar) with H$_3$O$^+$ and H$_5$O$_2^+$ to get an accurate estimate on the binding energy which yields the upper limits of vibrational temperature of NG-tagged clusters. The binding sites of NG and low-lying transition states have also been searched to give a better description on the energy landscape. In addition, a few exchange/correlation functionals have been tested to access the accuracy of these methods for future and more sophisticated theoretical studies.
Issue Date:26-Jun-15
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:ACS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/79326
Date Available in IDEALS:2016-01-05


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