Dissolution nature of cesium fluoride by water molecules.
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.
National Creative Research Initiative Center for Superfunctional Materials, Department of Chemistry, Division of Molecular and Life Sciences, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, South Korea.
Nongmaithem Jiten
NJ
Singh
Hai-Bo
HB
Yi
Seung Kyu
SK
Min
Mina
M
Park
Kwang S
KS
Kim
D000465:Algorithms; D002586:Cesium / Q000737:chemistry*; D003198:Computer Simulation; D005459:Fluorides / Q000737:chemistry*; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D014867:Water; D002586:Cesium; D005459:Fluorides; C027754:cesium fluoride