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.
| Original language | English |
|---|---|
| Article number | 124319 |
| Journal | Journal of Chemical Physics |
| Volume | 126 |
| Issue number | 12 |
| DOIs | |
| Publication status | Published - 2007 |
Funding
Financial support from the EU Network COLMOL HPRN-CT-2002-00290, from the Scientific Committee of the University of Rome, from the Ministry of University and Research (MIUR) Nationa Projects (PRIN), and from the CASPUR Supercomputing Center are all gratefully acknowledged. The authors also thank the Agnelli Foundation for financing visits between Rome and Koć Universities during the development of the present research.
| Funders | Funder number |
|---|---|
| CASPUR Supercomputing Center | |
| European Commission | HPRN-CT-2002-00290 |
| Ministero dell’Istruzione, dell’Università e della Ricerca |