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Min, Seung Kyu
Theoretical/Computational Chemistry Group for Excited State Phenomena
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  • Excited state dynamics, photosynthesis, solarcell, light-driven molecular machine

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Dissolution nature of cesium fluoride by water molecules

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Title
Dissolution nature of cesium fluoride by water molecules
Author
Singh, Nongmaithem JitenYi, Hai-BoMin, Seung KyuPark, MinaKim, Kwang S.
Issue Date
2006-03
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF PHYSICAL CHEMISTRY B, v.110, no.8, pp.3808 - 3815
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, Moller-Plesset second-order perturbation theory (MP2), coupled cluster theory with singles, doubles, and perturbative triples excitations (CCSD(T)), and A 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.
URI
https://scholarworks.unist.ac.kr/handle/201301/16543
URL
http://pubs.acs.org/doi/abs/10.1021/jp054859k
DOI
10.1021/jp054859k
ISSN
1520-6106
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CHM_Journal Papers
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