Structural and spectroscopic study of the LiRb molecule beyond the Born-Oppenheimer approximation

The Journal of Physical Chemistry. a
I JendoubiFlorent Xavier Gadéa

Abstract

Adiabatic and diabatic potential energy curves and the permanent and transition dipole moments of the low-lying electronic states of the LiRb molecule dissociating into Rb(5s, 5p, 4d, 6s, 6p, 5d, 7s, 6d) + Li(2s, 2p) have been investigated. The molecular calculations are performed with an ab initio approach based on nonempirical pseudopotentials for Rb(+) and Li(+) cores, parametrized l-dependent core polarization potentials and full configuration interaction calculations. The derived spectroscopic constants (R(e), D(e), T(e), ω(e), ω(e)x(e), and B(e)) of the ground state and lower excited states are in good agreement with the available theoretical works. However, the 8-10(1)Σ(+), 8-10(3)Σ(+), 6(1,3)Π, and 3(1,3)Δ excited states are studied for the first time. In addition, to the potential energy, accurate permanent and transition dipole moments have been determined for a wide interval of internuclear distances. The permanent dipole moment of LiRb has revealed ionic characters both relating to electron transfer and yielding Li(-)Rb(+) and Li(+)Rb(-) arrangements. The diabatic potential energy for the (1,3)Σ(+), (1,3)Π, and (1,3)Δ symmetries has been performed for this molecule for the first time. The diabatization method is bas...Continue Reading

References

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Citations

Sep 24, 2015·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Yang YouLi-Zhi Wang
Jun 28, 2013·Journal of Computational Chemistry·Riadh DardouriFlorent Xavier Gadéa
Dec 12, 2012·Physical Chemistry Chemical Physics : PCCP·Shilin Hou
Jul 9, 2016·Physical Chemistry Chemical Physics : PCCP·Yang YouWen-Wang Liu
Jul 25, 2014·The Journal of Physical Chemistry. a·N Mabrouk, H Berriche
Jan 14, 2020·Physical Chemistry Chemical Physics : PCCP·S V KozlovA Zaitsevskii

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