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Artículo
Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model
(American Institute of Physics (AIP), 2004)
The aim of this work is to compute the stabilization energy Estab(n) of [ X(H2O)n ]- (X=F, Br, and I for n=1 – 60) clusters from Monte Carlo simulations using first-principles ab initio potentials. Stabilization energy of ...
Artículo
On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model
(American Institute of Physics (AIP), 2003)
The development of first-principles halide-water interaction potentials for fluoride and iodide anions is presented. The model adopted is the mobile charge densities in harmonic oscillator that allows for a flexible and ...