title: Ab initio QM/MM simulation of Ag+ in 18.6% aqueous ammonia solution: structure and dynamics investigations.
abstract: Structure and dynamics investigations of Ag(+) in 18.6% aqueous ammonia solution have been carried out by means of the ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulation method. The most important region, the first solvation shell, was treated by ab initio quantum mechanics at the Restricted Hartree-Fock (RHF) level using double-zeta plus polarization basis sets for ammonia and plus ECP for Ag(+). For the remaining region in the system, newly constructed three-body corrected potential functions were used. The average composition of the first solvation shell was found to be [Ag(NH(3))(2)(H(2)O)(2.8)](+). No ammonia exchange process was observed for the first solvation shell, whereas ligand exchange processes occurred with a very short mean residence time of 1.1 ps for the water ligands. No distinct second solvation shell was observed in this simulation.
authors.affiliation: Department of Theoretical Chemistry, Institute of General, Inorganic, and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.
authors.forename: Ria
authors.initials: R
authors.lastname: Armunanto
authors.forename: Christian F
authors.initials: CF
authors.lastname: Schwenk
authors.forename: Bernd M
authors.initials: BM
authors.lastname: Rode
mesh_terms: D000641:Ammonia / Q000737:chemistry*; D002627:Chemistry, Physical / Q000379:methods; D007477:Ions; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D008968:Molecular Conformation; D011789:Quantum Theory; D015203:Reproducibility of Results; D012834:Silver / Q000737:chemistry*; D013997:Time Factors; D014867:Water / Q000737:chemistry
chemical_list: D007477:Ions; D008024:Ligands; D014867:Water; D012834:Silver; D000641:Ammonia