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Variational and diffusion Monte Carlo (VMC and DMC) calculations are presented for anionic electrolytes solvated in 4He. The electrolytes have the general structure X-(He)N,with X=F,Cl,Br and I,and N varying up to 40 (41 for I-). The overall interaction potential is obtained from accurate ab initio data for the twobody components and then using the sum-of-potentials approximation. Our computational scheme is a robust procedure,giving us accurate trial wavefunctions that can be used to perform high-quality DMC calculations. The results indicate very marked delocalization and permanence of the liquid-like quantum features of the solvent adatoms surrounding the anionic impurities. This finding stands in contrast to the more structured,solid-like behavior of the quantum solutions with alkali metal cations embedded in He nanodroplets. While other negatively charged species such as H- have shown an overall repulsive interaction with He,the present calculations clearly indicate that the halogen anions remain solvated within liquid-like solvent -Y´bubblesĦ of species-dependent size. |
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