Characterization of dynamics and reactivities of solvated ions by ab initio simulations.
Based on a systematic investigation of trajectories of ab initio quantum mechanical/molecular mechanical simulations of numerous cations in water a standardized procedure for the evaluation of mean ligand residence times is proposed. For the characterization of reactivity and structure-breaking/structure-forming properties of the ions a measure is derived from the mean residence times calculated with different time limits. It is shown that ab initio simulations can provide much insight into ultrafast dynamics that are presently not easily accessible by experiment.
Hofer
Thomas S
TS
Department of Theoretical Chemistry, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck Innrain 52a, A-6020 Innsbruck, Austria.
Tran
Hung T
HT
Schwenk
Christian F
CF
Rode
Bernd M
BM