Premium
The Jahn–Teller Effect of the Ti III Ion in Aqueous Solution: Extended Ab Initio QM/MM Molecular Dynamics Simulations
Author(s) -
Kritayakornupong Chinapong,
Plankensteiner Kristof,
Rode Bernd M.
Publication year - 2004
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400019
Subject(s) - molecular dynamics , qm/mm , solvation shell , ab initio , jahn–teller effect , aqueous solution , chemistry , ion , ab initio quantum chemistry methods , computational chemistry , thermodynamics , chemical physics , physics , molecule , solvation , organic chemistry
Combined ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulations, including only the first and the first and second hydration shells in the QM region, were performed for Ti III in aqueous solution. The hydration structure of Ti III is discussed in terms of radial distribution functions, coordination‐number distributions and several angle distributions. Dynamical properties, such as librational and vibrational motions and Ti III O vibrations, were evaluated. A fast dynamical Jahn–Teller effect of Ti III (aq) was observed in the QM/MM simulations, in particular when the second hydration shell was included into the QM region. The results justify the computational effort required for the inclusion of the second hydration shell into the QM region and show the importance of this effort for obtaining accurate hydration‐shell geometries, dynamical properties, and details of the Jahn–Teller effect.