Adaptive clustering of a quantum solvent: the LiH+ cation in bosonic helium from stochastic calculations
Department of Chemistry, University of Rome La Sapienza, Piazzale A. Moro 5, 00185 Rome, Italy
Corresponding author: a email@example.com
Revised: 4 July 2006
Published online: 5 August 2006
Calculations of the quantum structures describing the initial solvation shells of bosonic helium atoms around a polar, ionic system like LiH+ are reported, together with the corresponding quantum energies. The calculations were carried out using the Diffusion Monte Carlo (DMC) approach and parametric trial functions. Its final radial and angular distributions for clusters of varying size are analysed and discussed. The solvation of this ionic dopant is shown to occur in a way which is strongly affected by the orientational induction forces between the latter molecule and the solvent atoms, indicating the onset of “snowball" structures at the location of the dopant and the clear distinction between “heliophilic" and “heliophobic" regions of microsolvation.
PACS: 36.40.-c – Atomic and molecular clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2006