Microsolvation of the chlorine oxide anion and chlorine oxide radical: Structures and energetics of the ClO-center dot(H2O)(n) and ClO center dot(H2O)n n=1-4 clusters

Jingwei Guo, Mark J. Watkins, Klaus Mueller-Dethlefs, Caroline E. H. Dessent

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Counterpoise corrected geometries, absolute energies, and vertical detachment energies of the ClO- center dot (H2O)(n) n = 1-4 clusters were determined for the first time using high-level ab initio [up to CCSD(T)] and density functional theory calculations. For the n > 1 clusters, a number of low-energy, isomeric structures are obtained. The global minima structures are characterized by water hydrogen bonds to the oxygen of ClO-, with the CI protruding from the cluster surface. By contrast, the neutral ClO center dot (H2O)(n) n = 1-4 cluster structures are controlled by water-water interactions, with ClO being only weakly bound. Implications for the atmospheric chemistry and photodetachment spectroscopy of these species are briefly discussed. (c) 2006 Elsevier B.V. All rights reserved.

Original languageEnglish
Pages (from-to)32-37
Number of pages6
JournalChemical Physics Letters
Issue number1-3
Publication statusPublished - 29 Sept 2006


  • CLO
  • OCLO
  • IONS

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