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

Marinetti F., Coccia E., Bodo E., Gianturco F. A. , Yurtsever E., Yurtsever M., ...More

THEORETICAL CHEMISTRY ACCOUNTS, vol.118, no.1, pp.53-65, 2007 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 118 Issue: 1
  • Publication Date: 2007
  • Doi Number: 10.1007/s00214-006-0240-z
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.53-65
  • Keywords: van der Waals clusters, stable structures, ionic dopants, TRANSPORT-COEFFICIENTS, CHARGE-TRANSFER, DOT-RG, SPECTROSCOPY, DROPLETS, ATOMS, MOLECULES, HE


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.