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One and two-electron investigation of electronic structure for Ba(+)Xe and BaXe van der Waals molecules in a pseudopotential approach.

Authors
  • Abdessalem, Kawther
  • Mejrissi, Leila
  • Issaoui, Noureddine
  • Oujia, Brahim
  • Gadéa, Florent Xavier
Type
Published Article
Journal
The Journal of Physical Chemistry A
Publisher
American Chemical Society
Publication Date
Sep 12, 2013
Volume
117
Issue
36
Pages
8925–8938
Identifiers
DOI: 10.1021/jp4054583
PMID: 23987477
Source
Medline
License
Unknown

Abstract

The potential energy curves, vibrational energy levels, spectroscopic constants, and dipole moment curves for the ground and excited states of BaXe and its ion Ba(+)Xe molecules are calculated with an ab initio method using pseudopotential techniques and core polarization potentials. The molecules are treated as two (BaXe) or one (Ba(+)Xe) active electrons systems taking benefit of the zero pseudopotential approach for Xe. The vibrational levels and their energy spacing have been also determined for Σ(+), Π, and Δ states. The permanent and transition dipole moment curves are investigated for the (1,3)Σ(+) states of the BaXe neutral molecule and (2)Σ(+) states of the Ba(+)Xe ion. The analysis of these numerous results shows interesting behavior in potential energy curves imprinted by the strong repulsive interactions between electron and Xe and also indicates an intense transition dipole moment for both Ba(+)Xe and BaXe.

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