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

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Coccia E., Bodo E., Marinetti F., Gianturco F. A., Yildrim E., Yurtsever M., ...More

JOURNAL OF CHEMICAL PHYSICS, vol.126, no.12, 2007 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 126 Issue: 12
  • Publication Date: 2007
  • Doi Number: 10.1063/1.2712437
  • Journal Name: JOURNAL OF CHEMICAL PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Middle East Technical University Affiliated: No

Abstract

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.