Bosonic helium droplets with cationic impurities: Onset of electrostriction and snowball effects from quantum calculations

Date

2007-03-28

Author

Coccia, E.
Bodo, E.
Marinetti, F.
Gianturco, F. A.
Yıldırım, Erol
Yurtsever, M.
Yurtsever, E.

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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. (c) 2007 American Institute of Physics.

Subject Keywords

Physical and Theoretical Chemistry, General Physics and Astronomy

URI

https://hdl.handle.net/11511/46690

Collections

Department of Chemistry, Article