Dissolution nature of cesium fluoride by water molecules
SCIE
SCOPUS
- Title
- Dissolution nature of cesium fluoride by water molecules
- Authors
- Singh, NJ; Yi, HB; Min, SK; Park, M; Kim, KS
- Date Issued
- 2006-03-02
- Publisher
- AMER CHEMICAL SOC
- 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.
- Keywords
- AB-INITIO; VIBRATIONAL-SPECTRA; EXCESS ELECTRON; ALKALI-HALIDES; I CLUSTERS; SOLVENT REARRANGEMENT; IMIDAZOLIUM RECEPTOR; EXCITED ELECTRON; AQUEOUS-SOLUTION; PI-SYSTEMS
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/24146
- DOI
- 10.1021/JP054859K
- ISSN
- 1520-6106
- Article Type
- Article
- Citation
- JOURNAL OF PHYSICAL CHEMISTRY B, vol. 110, no. 8, page. 3808 - 3815, 2006-03-02
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