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Open AccessCommunication
Int. J. Mol. Sci. 2009, 10(2), 507-517; doi:10.3390/ijms10020507

Anomalously Strong Effect of the Ion Sign on the Thermochemistry of Hydrogen Bonded Aqueous Clusters of Identical Chemical Composition

1
Atmospheric Sciences Research Center, State University of New York at Albany, 251 Fuller Rd., Albany 12203, NY, USA
2
Kajaani University of Applied Sciences, Kuntokatu 5, 87101 Kajaani, Finland
*
Author to whom correspondence should be addressed.
Received: 23 May 2008 / Revised: 5 January 2009 / Accepted: 7 January 2009 / Published: 5 February 2009
(This article belongs to the Special Issue The Chemical Bond and Bonding)
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Abstract

The sign preference of hydrogen bonded aqueous ionic clusters Χ±(H2O)i (n =1-5, Χ = F; Cl; Br) has been investigated using the Density Functional Theory and ab initio MP2 method. The present study indicates the anomalously large difference in formation free energies between cations and anions of identical chemical composition. The effect of vibrational anharmonicity on stepwise Gibbs free energy changes has been investigated, and possible uncertainties associated with the harmonic treatment of vibrational spectra have been discussed.
Keywords: Ionic clusters; DFT; ab initio; sign preference; Gibbs free energies; hydrogen bonded complexes Ionic clusters; DFT; ab initio; sign preference; Gibbs free energies; hydrogen bonded complexes
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Nadykto, A.B.; Yu, F.; Al Natsheh, A. Anomalously Strong Effect of the Ion Sign on the Thermochemistry of Hydrogen Bonded Aqueous Clusters of Identical Chemical Composition. Int. J. Mol. Sci. 2009, 10, 507-517.

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Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
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