Bosonic helium clusters doped by alkali metal cations: Interaction forces and analysis of their most stable structures

F. Marinetti; E. Coccia; E. Bodo; F. A. Gianturco; E. Yurtsever; M. Yurtsever; E. Yildirim

doi:10.1007/s00214-006-0240-z

Bosonic helium clusters doped by alkali metal cations: Interaction forces and analysis of their most stable structures

F. Marinetti, E. Coccia, E. Bodo, F. A. Gianturco^*, E. Yurtsever, M. Yurtsever, E. Yildirim

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

31 Citations (Scopus)

Abstract

Ab initio potentials are computed for alkali metal cationic partners interacting with ⁴He 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.

Original language	English
Pages (from-to)	53-65
Number of pages	13
Journal	Theoretical Chemistry Accounts
Volume	118
Issue number	1
DOIs	https://doi.org/10.1007/s00214-006-0240-z
Publication status	Published - Jul 2007

Keywords

Ionic dopants
Stable structures
Van der Waals clusters

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title = "Bosonic helium clusters doped by alkali metal cations: Interaction forces and analysis of their most stable structures",

abstract = "Ab initio potentials are computed for alkali metal cationic partners interacting with 4He 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.",

keywords = "Ionic dopants, Stable structures, Van der Waals clusters",

author = "F. Marinetti and E. Coccia and E. Bodo and Gianturco, {F. A.} and E. Yurtsever and M. Yurtsever and E. Yildirim",

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T2 - Interaction forces and analysis of their most stable structures

AU - Marinetti, F.

AU - Coccia, E.

AU - Bodo, E.

AU - Gianturco, F. A.

AU - Yurtsever, E.

AU - Yurtsever, M.

AU - Yildirim, E.

PY - 2007/7

Y1 - 2007/7

N2 - Ab initio potentials are computed for alkali metal cationic partners interacting with 4He 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.

AB - Ab initio potentials are computed for alkali metal cationic partners interacting with 4He 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.

KW - Ionic dopants

KW - Stable structures

KW - Van der Waals clusters

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SP - 53

EP - 65

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

IS - 1

ER -

Bosonic helium clusters doped by alkali metal cations: Interaction forces and analysis of their most stable structures

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Keywords

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