Ab initio QM/MM simulation of Ag+ in 18.6% aqueous ammonia solution: structure and dynamics investigations

J Phys Chem A. 2005 May 26;109(20):4437-41. doi: 10.1021/jp0462916.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Ammonia / chemistry*
  • Chemistry, Physical / methods
  • Ions
  • Ligands
  • Models, Chemical
  • Models, Molecular
  • Models, Statistical
  • Molecular Conformation
  • Quantum Theory
  • Reproducibility of Results
  • Silver / chemistry*
  • Time Factors
  • Water / chemistry

Substances

  • Ions
  • Ligands
  • Water
  • Silver
  • Ammonia