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., ...Daha Fazla

JOURNAL OF CHEMICAL PHYSICS, cilt.126, sa.12, 2007 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 126 Konu: 12
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1063/1.2712437


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.