Structures, energetics, and spectra of aqua-cesium (I) complexes: An ab initio and experimental study

MacIej Kołaski, Han Myoung Lee, Young Cheol Choi, Kwang S. Kim, P. Tarakeshwar, Dorothy J. Miller, James M. Lisy

Research output: Contribution to journalArticlepeer-review

55 Scopus citations


The design of cesium-selective ionophores must include the nature of cesium-water interactions. The authors have carried out extensive ab initio and density functional theory calculations of hydrated cesium cations to obtain reasonably accurate energetics, thermodynamic quantities, and IR spectra. An extensive search was made to find the most stable structures. Since waterwater interactions are important in the aqua- Cs+ clusters, the authors investigated the vibrational frequency shifts as a function of the number of water molecules and the frequency characteristics with and without the presence of outer-shell water molecules. The predicted vibrational frequencies were then compared with the infrared photodissociation spectra of argon-tagged hydrated cesium cluster ions. This comparison allowed the identification of specific hydrogen-bonding structures present in the experimental spectra.

Original languageEnglish (US)
Article number074302
JournalJournal of Chemical Physics
Issue number7
StatePublished - 2007
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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