anomalously strong effect of the ion sign on the thermochemistry of hydrogen bonded aqueous clusters of identical chemical composition反常地强烈影响的离子信号的热化学氢保税水簇相同的化学成分.pdfVIP

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anomalously strong effect of the ion sign on the thermochemistry of hydrogen bonded aqueous clusters of identical chemical composition反常地强烈影响的离子信号的热化学氢保税水簇相同的化学成分.pdf

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anomalously strong effect of the ion sign on the thermochemistry of hydrogen bonded aqueous clusters of identical chemical composition反常地强烈影响的离子信号的热化学氢保税水簇相同的化学成分

Int. J. Mol. Sci. 2009, 10, 507-517; doi:10.3390/ijm OPEN ACCESS Special Issue International Journal of Molecular Sciences The Chemical Bond and Bonding ISSN 1422-0067 /journal/ijms Communication Anomalously Strong Effect of the Ion Sign on the Thermochemistry of Hydrogen Bonded Aqueous Clusters of Identical Chemical Composition Alexey B. Nadykto 1,*, Fangqun Yu 1 and Anas Al Natsheh 2 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; E-Mail: alexn@ Received: 23 May 2008; in revised form: 5 January 2009 / Accepted: 7 January 2009 / Published: 5 February 2009 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. 1. Intro