Structures and energetics of proton-bound formic acid-water clusters, (HCOOH)n(H2O)H+

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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  • V. Aviyente
  • R. Zhang
  • T. Varnali
  • C. Lifshitz


Original languageEnglish
Pages (from-to)123-132
Journal / PublicationInternational Journal of Mass Spectrometry and Ion Processes
Issue number1-3
Publication statusPublished - 1997
Externally publishedYes


Semiempirical and ab initio calculations have been performed on proton-bound mixed clusters (HCOOH)n(H2O)H+ with n= 1-8. Energetically competitive structures were deduced: open-chain structures with a H2O unit at the end are favored energetically for lower members (n <4) of the cluster series, nucleation around H3O+ begins at n=4 and chains terminated by cyclic dimer units with H3O+ at the center are favored for n=5-8. Ring closure around H3O+ and dimer formation begins at n=5. © 1997 Elsevier Science B.V.

Research Area(s)

  • Hydrogen bonded network, Molecular orbital calculations, Proton-bound cluster, Solvation shell