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


Coccia E., BODO E., MARINETTI F., GIANTURCO F. A. , YILDRIM E., Yurtsever M. , ...More

JOURNAL OF CHEMICAL PHYSICS, vol.126, no.12, 2007 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 126 Issue: 12
  • Publication Date: 2007
  • Doi Number: 10.1063/1.2712437
  • Title of Journal : JOURNAL OF CHEMICAL PHYSICS

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.