title: Hydrolytic conversion of AsO(-3)4 to HAsO(-2)4: a QMCF MD study.
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.
authors.affiliation: Theoretical Chemistry Division Institute of General, Inorganic and Theoretical Chemistry University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.
authors.forename: Anirban
authors.initials: A
authors.lastname: Bhattacharjee
authors.forename: Thomas S
authors.initials: TS
authors.lastname: Hofer
authors.forename: Andreas B
authors.initials: AB
authors.lastname: Pribil
authors.forename: Bernhard R
authors.initials: BR
authors.lastname: Randolf
authors.forename: Bernd M
authors.initials: BM
authors.lastname: Rode
mesh_terms: D001151:Arsenic / Q000737:chemistry*; D001152:Arsenicals / Q000737:chemistry*; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D013997:Time Factors; D014867:Water / Q000737:chemistry
chemical_list: D001152:Arsenicals; D014867:Water; D001151:Arsenic