Bosonic helium droplets with cationic impurities: Onset of electrostriction and snowball effects from quantum calculations
- Department of Chemistry, University of Rome 'La Sapienza' and CNISM, Piazzale A. Moro 5, 00185 Rome (Italy)
Variational Monte Carlo and diffusion Monte Carlo calculations have been carried out for cations such as Li{sup +}, Na{sup +}, and K{sup +} 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.
- OSTI ID:
- 20991234
- Journal Information:
- Journal of Chemical Physics, Vol. 126, Issue 12; Other Information: DOI: 10.1063/1.2712437; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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