Theoretical Chemistry Accounts

, Volume 118, Issue 1, pp 53–65

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
Regular Article

DOI: 10.1007/s00214-006-0240-z

Cite this article as:
Marinetti, F., Coccia, E., Bodo, E. et al. Theor Chem Account (2007) 118: 53. doi:10.1007/s00214-006-0240-z

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

van der Waals clustersStable structuresIonic dopants

Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  • F. Marinetti
    • 1
  • E. Coccia
    • 1
  • E. Bodo
    • 1
  • F. A. Gianturco
    • 1
  • E. Yurtsever
    • 2
  • M. Yurtsever
    • 3
  • E. Yildirim
    • 3
  1. 1.Department of Chemistry and CNISMUniversity of Rome La SapienzaRomeItaly
  2. 2.Department of ChemistryKoç UniversityIstanbulTurkey
  3. 3.Department of ChemistryIstanbul Technical UniversityIstanbulTurkey