Ab initio molecular-dynamics simulation of K+ solvation in water

Potassium ion in water plays a very important role in chemistry and biology . In this paper, we study the solvation of this important ion using ab init io Car-Parrinello molecular dynamics. We work within the pseudopotential, d ensity-functional approach and use the BLYP (Becke-Lee-Yang- Parr) generali zed gradient approximation to the exchange and correlation potential. An an alysis of the structural properties of the solvation shell shows good agree ment with existing experiments, as well as with previous simulations based on classical potentials. (C) 1999 American Institute of Physics. [S0021-960 6(99)51028-3].