Orientation of water around ionic arsenic (original) (raw)

Chemical Physics Letters, 2011

Abstract

Orientation of water molecules around ionic arsenic has been studied in detail using density functional B3LYP method. Both trivalent and pentavalent ionic states of arsenic are considered to investigate the orientations. The structure, stability and energetics of the ionic arsenic–water complexes, As3+–nH2O (n=1–6) and As5+–nH2O (n=3–6) have been investigated with increasing number of water molecules. The change in binding energy

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