DENSITY-FUNCTIONAL STUDY OF HYDRATION OF SODIUM IN WATER CLUSTERS

The structures and hydration Energies of small water clusters containi ng a sodium atom or ion are investigated within density-functional the ory by using the Becke-Lee-Yang-Parr (BLYP) generalized gradient corre ctions to the local density approximation exchange and correlation ene rgy, norm-conserving pseudopotentials, and a plane-wave expansion of K ohn-Sham orbitals. The hydration energies obtained for both neutral an d ionized clusters, as well as the ionization potentials, are in good agreement with experiment and with available quantum-chemical calculat ions. (C) 1998 American Institute of Physics. [S0021-9606(98)01938-2].