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Hydrolytic conversion of AsO(-3)4 to HAsO(-2)4: a QMCF MD study
Anirban Bhattacharjee1, Thomas S Hofer, Andreas B Pribil
1Theoretical Chemistry Division Institute of General, Inorganic and Theoretical Chemistry University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.
Abstract:
A quantum mechanical charge field molecular dynamics (QMCF MD) study of AsO in water was carried out to gain insight into its conversion from the hydrated anion resulting in OH(-) ions and HAsO, which occurs on the scale of a few hundred femtoseconds. The OH(-) ion undergoes further proton exchange with water molecules, while HAsO is a stable species.
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