Abstract
The structure, stability and energetics of ionic arsenic–water complexes [As3+–nH2O (n = 1–5) and As5+–nH2O (n = 3–5)] have been studied in detail using the MP2 method. Both the trivalent and pentavalent ionic states of arsenic were considered. The change in binding energy of the complexes with increasing number of water molecules was investigated. For both complexes involving trivalent and pentavalent arsenic, highly intense modes are observed in the high-frequency region. The structure and symmetry of the complexes with increasing number of water molecules is discussed. The charge transfer in these complexes is illustrated with the help of the natural electron configuration. Both donation and back-donation processes involving the orbitals of oxygen and arsenic are analysed to explain the charge transfer.
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