Dissolution nature of cesium fluoride by water molecules

J Phys Chem B. 2006 Mar 2;110(8):3808-15. doi: 10.1021/jp054859k.


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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Cesium / chemistry*
  • Computer Simulation*
  • Fluorides / chemistry*
  • Hydrogen Bonding
  • Molecular Conformation
  • Spectrophotometry, Infrared
  • Thermodynamics
  • Water / chemistry*


  • Water
  • Cesium
  • Fluorides
  • cesium fluoride