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• W2025928164 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." @default.
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• W2025928164 date "1998-10-22" @default.
• W2025928164 modified "2023-09-26" @default.
• W2025928164 title "Density-functional study of hydration of sodium in water clusters" @default.
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• W2025928164 doi "https://doi.org/10.1063/1.477250" @default.
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