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Updated: Dec 13, 2025

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
Published on: August 18, 2017
Infrared signatures of isomer selectivity and symmetry breaking in the Cs+(H2O)3 complex using many-body potential
Marc Riera1, Justin J Talbot2, Ryan P Steele2
1Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093, USA.
Abstract:
A quantitative description of the interactions between ions and water is key to characterizing the role played by ions in mediating fundamental processes that take place in aqueous environments. At the molecular level, vibrational spectroscopy provides a unique means to probe the multidimensional potential energy surface of small ion-water clusters. In this study, we combine the MB-nrg potential energy functions recently developed for ion-water interactions with perturbative corrections to vibrational self-consistent field theory and the local-monomer approximation to disentangle many-body effects on the stability and vibrational structure of the Cs+(H2O)3 cluster. Since several low-energy, thermodynamically accessible isomers exist for Cs+(H2O)3, even small changes in the description of the underlying potential energy surface can result in large differences in the relative stability of the various isomers. Our analysis demonstrates that a quantitative account for three-body energies and explicit treatment of cross-monomer vibrational couplings are required to reproduce the experimental spectrum.
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