Structure and Dynamics of Hydrated Ag (I): Ab Initio Quantum Mechanical-Molecular Mechanical Molecular Dynamics Simulation

• DOI: 10.1021/jp027769d
• Publication Date: 2003-04-24T04:53:56Z
• Authors: Ria Armunanto; Christian F. Schwenk; Bernd M. Rode
• Keywords: Solvation shell; Coordination number

A molecular dynamics simulation based on ab initio quantum mechanical forces in combination with mechanics has been performed to describe structural and dynamical properties of Ag+ water. The first hydration shell, being the chemically most relevant region, was treated by at Hartree−Fock level using LANL2DZ ECP for double-ζ plus polarization basis sets outer region system described a newly constructed classical three-body corrected potential derived from energy surfaces. structure evaluated terms radial angular distribution functions coordination number distributions. Water exchange processes between shells have investigated evaluated. results show that shell is rather irregular shape, an average 5.5. Fast water second were observed, leading preference 5- 6-fold coordinated species. mean residence times molecules are 25 10 ps. Because labile structure, librational vibrational frequencies ligands only weakly influenced interaction ion.