Structure‐breaking effects of solvated Rb(I) in dilute aqueous solution—An ab initio QM/MM MD approach
Authors:
- 27 April 2005
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 26 (9) , 949-956
Abstract
Structural properties of the hydrated Rb(I) ion have been investigated by ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations at the double-zeta HF quantum mechanical level. The first shell coordination number was found to be 7.1, and several other structural parameters such as angular distribution functions, radial distribution functions and tilt- and θ-angle distributions allowed the full characterization of the hydration structure of the Rb(I) ion in dilute aqueous solution. Velocity autocorrelation functions were used to calculate librational and vibrational motions, ion–ligand motions, as well as reorientation times. Different dynamical parameters such as water reorientation, mean ligand residence time, the number of ligand exchange processes, and rate constants were also analyzed. The mean ligand residence time for the first shell was determined as τ = 2.0 ps. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 949–956, 2005Keywords
This publication has 30 references indexed in Scilit:
- Structure and dynamics of solvated Ba(II) in dilute aqueous solution – an ab initio QM/MM MD approachChemical Physics, 2005
- “Structure Breaking” Effect of Hydrated Cs+The Journal of Physical Chemistry A, 2004
- Structure and Dynamics of Au+ Ion in Aqueous Solution: Ab Initio QM/MM MD SimulationsJournal of the American Chemical Society, 2004
- Structure and Dynamics of Hydrated Ag (I): Ab Initio Quantum Mechanical-Molecular Mechanical Molecular Dynamics SimulationThe Journal of Physical Chemistry A, 2003
- Dynamics in the hydration shell of Hg2+ ion: classical and ab initio QM/MM molecular dynamics simulationsChemical Physics Letters, 2003
- The hydration structure of the lithium ionThe Journal of Chemical Physics, 2002
- Anomalous X-ray diffraction studies of hydration effects in concentrated aqueous electrolyte solutionsChemical Physics, 2000
- Born−Oppenheimer ab Initio QM/MM Dynamics Simulations of Na+and K+in Water: From Structure Making to Structure Breaking EffectsThe Journal of Physical Chemistry A, 1998
- Structure and dynamics of hydrated ionsChemical Reviews, 1993
- NMR Studies of Aqueous Electrolyte Solutions. IV. Hydration Numbers of Strong Electrolytes Determined from Temperature Effects on Proton ShiftsThe Journal of Chemical Physics, 1971