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American Chemical Society, Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry), 8(110), p. 3808-3815, 2005

DOI: 10.1021/jp054859k

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Dissolution Nature of Cesium Fluoride by Water Molecules †

Journal article published in 2006 by Nongmaithem Jiten Singh, Seung Kyu Min, Hai-Bo Yi ORCID, Mina Park, Kwang S. Kim
This paper is available in a repository.
This paper is available in a repository.

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Abstract

The structures, stabilities, thermodynamic quantities, dissociation energies, infrared spectra, and electronic properties of CsF hydrated by water molecules are investigated by using density functional theory, Møller-Plesset second-order perturbation theory (MP2), coupled cluster theory with singles, doubles, and perturbative triples excitations (CCSD(T)), and ab initio molecular dynamic (AIMD) simulations. It is revealed that at 0 K three water molecules (as a global minimum structure) begin to half-dissociate the Cs-F, and six water molecules (though not a global minimum energy structure) can dissociate it. By the combination of the accurate CCSD(T) conformational energies for Cs(H2O)6 at 0 K with the AIMD thermal energy contribution, it reveals that the half-dissociated structure is the most stable at 0 K, but this structure (which is still the most stable) changes to the dissociated structure above 50 K. The spectra of CsF(H2O)(1-6) from MP2 calculations and the power spectra of CsF(H2O)6 from 50 and 100 K AIMD simulations are also reported.