Bosonic helium droplets with cationic impurities: onset of electrostriction and snowball effects from quantum calculations.
Variational Monte Carlo and diffusion Monte Carlo calculations have been carried out for cations such as 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 modeled 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 discussed here in detail and in relation with the nanoscopic properties of the interaction forces at play within a fully quantum picture of the cluster features.
Coccia
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Department of Chemistry, University of Rome La Sapienza and CNISM, Rome, Italy.
Bodo
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Marinetti
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Gianturco
F A
FA
Yildrim
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Yurtsever
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M
Yurtsever
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