Microscopic solvation of anions in water clusters

Jaime E. Combariza, Neil R. Kestner, Joshua Jortner

Research output: Contribution to journalArticlepeer-review

Abstract

We have studied the structure and energies of halide anion-water clusters X- (H2O)n, X = Cl, Br, I, and n=1-6 by ab initio molecular orbital calculations at the MP2 level. Information on energy-structure relationships emerged from the calculated ionization potentials, which are in good agreement with experiment for n = 1, 3, reveal the energetic stability of the surface anion state for n = 4,5 and indicate the transition from surface to interior anion states for n = 6.

Original languageEnglish
Pages (from-to)423-428
Number of pages6
JournalChemical Physics Letters
Volume203
Issue number4
DOIs
StatePublished - 26 Feb 1993

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