Microsolvation of an ionic dopant in small (4)He clusters: OH(+)((3)sigma)((4)He)(N) via genetic algorithm optimizations. |
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| Authors: | Fabio Marinetti Enrico Bodo Franco A Gianturco |
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| Affiliation: | Department of Chemistry and CNISM, University of Rome La Sapienza, Piazzale A. Moro 5, 00185 Rome, Italy. |
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| Abstract: | The optimized spatial structures of the small clusters (with N up to 33) formed by an increasing number of (4)He atoms, which act as a microsolvent surrounding the OH(+) ionic molecular dopant, are obtained using a sum-of-potentials scheme corrected by three-body (3B) effects. The most stable structures are generated using the type of genetic algorithm described herein, and the sequential formation of regular shell structures is analyzed in detail. Possible quantum corrections for both the solvent distributions and the stable energetics are analyzed and discussed. |
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| Keywords: | ab initio calculations cluster compounds helium quantum chemistry solvation |
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