Ab initio quantum dynamics with very weak van der Waals interactions: Structure and stability of small Li-2((1)Sigma(+)(g))-(He)(n) clusters


Bodo E., SEBASTIANELLI F., GIANTURCO F., Yurtsever E., Yurtsever M.

JOURNAL OF CHEMICAL PHYSICS, cilt.120, ss.9160-9166, 2004 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 120 Konu: 19
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1063/1.1701834
  • Dergi Adı: JOURNAL OF CHEMICAL PHYSICS
  • Sayfa Sayıları: ss.9160-9166

Özet

The potential energy surface (PES) for the interaction between Li-2((1)Sigma(g)(+)) and He-4 has been computed using an accurate, post-Hartree-Fock quantum calculation for its ground electronic state. The orientational anisotropy of the forces and the interplay between repulsive and attractive effects within the PES are analyzed to extract information on the possible existence of bound states in the triatomic system. The structures of a few of the Li-2(He)(n) small clusters are examined by comparing a classical approach with a full quantum one to generate bound configurations and to extract information on the possible spatial arrangements of the smaller clusters via a vis the location of the Li-2 dopant. Some significant consequences on the Li-2 behavior in larger clusters and droplets are drawn from the above findings. (C) 2004 American Institute of Physics.