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arxiv: physics/0702169 · v1 · submitted 2007-02-20 · ⚛️ physics.chem-ph

Bosonic Helium droplets with cationic impurities: onset of electrostriction and snowball effects from quantum calculations

classification ⚛️ physics.chem-ph
keywords calculationseffectsquantumbeencationicclusterselectrostrictionfeatures
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Variational MonteCarlo and Diffusion MonteCarlo calculations have been carried out for cations like Li$^+$, Na$^+$ and K$^+$ as dopants of small helium clusters over a range of cluster sizes up to about 12 solvent atoms. The interaction has been modelled through a sum-of-potential picture that disregards higher order effects beyond atom-atom and atom-ion contributions. The latter were obtained from highly correlated ab-initio calculations over a broad range of interatomic distances. This study focuses on two of the most striking features of the microsolvation in a quantum solvent of a cationic dopant: electrostriction and snowball effects. They are here discussed in detail and in relation with the nanoscopic properties of the interaction forces at play within a fully quantum picture of the clusters features.

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