https://doi.org/10.1140/epjd/e2004-00165-4
Interactions of transition metal atoms with He
1
Department of Chemistry, Oakland University, Rochester, Michigan
48309, USA
2
Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093
Warszawa, Poland
Corresponding author: a maria@ouchem.chem.oakland.edu
Received:
22
July
2004
Revised:
24
September
2004
Published online:
23
November
2004
The adiabatic interaction potentials were obtained for the paradigm
transition metal-rare gas interactions: Sc(2D)–He and Ti(3F)–He
and their di-cations. The ab initio approach included the coupled cluster and
multireference configuration interaction methods. He atoms form very weak
van der Waals complexes with Sc and Ti with well-depths of ca. 4–5 cm-1. The interactions are characterized by the nearly-degenerate
manifolds of adiabatic states with splittings of the order of 0.1 cm-1 or less. The anisotropy of the Ti–He interaction is smaller than
that for the Sc–He interaction. The origin of the weak anisotropy of these
interactions was analyzed. The exchange repulsion was found to be nearly the
same in the ,
and
states due to the valence d-electrons being submerged
under the doubly filled 4s electron sub-shell. The anisotropy of the total
potential is controlled by the weakly-anisotropic dispersion interaction.
PACS: 34.20.-b – Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions / 31.50.Df – Potential energy surfaces for excited electronic states / 31.15.Ar – Ab initio calculations
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2004