Adaptive clustering of a quantum solvent: the LiH+ cation in bosonic helium from stochastic calculations |
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Authors: | C Di Paola E Bodo F A Gianturco |
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Institution: | (1) Department of Chemistry, University of Rome La Sapienza, Piazzale A. Moro 5, 00185 Rome, Italy |
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Abstract: | 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. |
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Keywords: | PACS" target="_blank">PACS 36 40 -c Atomic and molecular clusters |
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