7 research outputs found
Theoretical investigation of the relative stability of Na + He n ( n = 2â24) clusters: Many-body versus delocalization effects
International audienc
Many-body effects on the structures and stability of Ba 2+ Xe n ( n = 1â39, 54) clusters
International audienc
One and Two-Electron Investigation of Electronic Structure for Ba<sup>+</sup>Xe and BaXe van der Waals Molecules in a Pseudopotential Approach
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<sup>+</sup>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<sup>+</sup>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 ÎŁ<sup>+</sup>, Î , and Î
states. The permanent and transition dipole moment curves are investigated
for the <sup>1,3</sup>ÎŁ<sup>+</sup> states of the BaXe neutral
molecule and <sup>2</sup>ÎŁ<sup>+</sup> states of the Ba<sup>+</sup>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<sup>+</sup>Xe and BaXe