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Bosonic helium clusters doped by alkali metal cations: interaction forces and analysis of their most stable structures
Date
2007-07-01
Author
Marinetti, F.
Coccia, E.
Bodo, E.
Gianturco, F. A.
Yurtsever, E.
Yurtsever, M.
Yıldırım, Erol
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Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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Ab initio potentials are computed for alkali metal cationic partners interacting with He-4 and an overall many-body potential is constructed for each of the ionic dopants in helium clusters. The structures are then obtained via a genetic algorithm approach and results compared with Basin-Hopping Monte Carlo simulations. The classical arrangements are analyzed and quantum effects discussed in comparison with what has been found with Diffusion Monte Carlo calculations. Further corrections to the classical picture by including three-body forces and radial delocalization of the helium adatoms are also considered and their effects analyzed.
Subject Keywords
Physical and Theoretical Chemistry
URI
https://hdl.handle.net/11511/46326
Journal
THEORETICAL CHEMISTRY ACCOUNTS
DOI
https://doi.org/10.1007/s00214-006-0240-z
Collections
Department of Chemistry, Article
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F. Marinetti et al., “Bosonic helium clusters doped by alkali metal cations: interaction forces and analysis of their most stable structures,”
THEORETICAL CHEMISTRY ACCOUNTS
, pp. 53–65, 2007, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/46326.