The structures and hydration Energies of small water clusters containing a sodium atom or ion are investigated within density-functional theory by using the Becke-Lee-Yang-Parr (BLYP) generalized gradient corrections to the local density approximation exchange and correlation energy, norm-conserving pseudopotentials, and a plane-wave expansion of Kohn-Sham orbitals. The hydration energies obtained for both neutral and ionized clusters, as well as the ionization potentials, are in good agreement with experiment and with available quantum-chemical calculations
Ramaniah, L., Bernasconi, M., Parrinello, M. (1998). Density-functional study of hydration of sodium in water clusters. THE JOURNAL OF CHEMICAL PHYSICS, 109(16), 6839-6843 [10.1063/1.477250].
Density-functional study of hydration of sodium in water clusters
Bernasconi, M;
1998
Abstract
The structures and hydration Energies of small water clusters containing a sodium atom or ion are investigated within density-functional theory by using the Becke-Lee-Yang-Parr (BLYP) generalized gradient corrections to the local density approximation exchange and correlation energy, norm-conserving pseudopotentials, and a plane-wave expansion of Kohn-Sham orbitals. The hydration energies obtained for both neutral and ionized clusters, as well as the ionization potentials, are in good agreement with experiment and with available quantum-chemical calculations
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