Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
111 (1999), S. 1587-1591
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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 initio Car–Parrinello molecular dynamics. We work within the pseudopotential, density-functional approach and use the BLYP (Becke–Lee–Yang– Parr) generalized gradient approximation to the exchange and correlation potential. An analysis of the structural properties of the solvation shell shows good agreement with existing experiments, as well as with previous simulations based on classical potentials. © 1999 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.479418
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