title: Ab initio quantum mechanical charge field molecular dynamics simulation (QMCF-MD) of Bi(3+) in water.
abstract: The hydration of the Bi(III) ion was determined via an ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) simulation. Ten picosecond sampling was carried out to determine structural and dynamical properties of the Bi(III) ion in aqueous solution. In the first hydration shell, the ion is 9-fold coordinated with a maximum probability of the Bi-O distance at 2.51 Å. In total, 11 exchanges were observed in the first-shell showing associative, dissociative, and interexchange character. As with the dominant existence of 9-fold coordination, the geometry of the Bi(III) ion is in between the tricapped trigonal prism and the capped square antiprism.
authors: Institute of General, Inorganic, and Theoretical Chemistry, University of Innsbruck , Innrain 52a, A-6020 Innsbruck, Austria.
authors: Ajmal
authors: A
authors: Khan
authors: Alexander K H
authors: AK
authors: Weiss
authors: Reaz
authors: R
authors: Uddin
authors: Bernhard R
authors: BR
authors: Randolf
authors: Bernd Michael
authors: BM
authors: Rode
authors: Thomas S
authors: TS
authors: Hofer
mesh_terms: D001729:Bismuth / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D014867:Water / Q000737:chemistry
chemical_list: D014867:Water; D001729:Bismuth