Dissolution nature of cesium fluoride by water molecules
Cited 24 times inCited 23 times in
- Dissolution nature of cesium fluoride by water molecules
- Singh, Nongmaithem Jiten; Yi, Hai-Bo; Min, Seung Kyu; Park, Mina; Kim, Kwang S.
- Issue Date
- AMER CHEMICAL SOC
- JOURNAL OF PHYSICAL CHEMISTRY B, v.110, no.8, pp.3808 - 3815
- 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.
- Appears in Collections:
- CHM_Journal Papers
- Files in This Item:
- There are no files associated with this item.
can give you direct access to the published full text of this article. (UNISTARs only)
Show full item record
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.