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Article Dans Une Revue Journal of Computational Chemistry Année : 2013

Ab Initio Diabatic energies and dipole moments of the electronic states of RbLi molecule

Riadh Dardouri
  • Fonction : Auteur
Héla Habli
  • Fonction : Auteur
Brahim Oujia
  • Fonction : Auteur
Florent X. Gadéa

Résumé

For all states dissociating below the ionic limit Li− Rb+, we perform a diabatic study for 1Σ+ electronic states dissociating into Rb (5s, 5p, 4d, 6s, 6p, 5d, 7s, 4f) + Li (2s, 2p, 3s). Furthermore, we present the diabatic results for the 1-11 3σ, 1-8 1,3Π, and 1-4 1,3Δ states. The present calculations on the RbLi molecule are complementary to previous theoretical work on this system, including recently observed electronic states that had not been calculated previously. The calculations rely on ab-initio pseudopotential, core polarization potential operators for the core-valence correlation and full valence configuration interaction approaches, combined to an efficient diabatization procedure. For the low-lying states, diabatic potentials and permanent dipole moments are analyzed, revealing the strong imprint of the ionic state in the 1Σ+ adiabatic states. The transition dipole moment is used to evaluate the radiative lifetimes of the vibrational levels trapped in the 2 1Σ+ excited states for the first time. In addition to the bound-bound contribution, the bound-free term has been evaluated using the Franck-Condon approximation and also exactly added to the total radiative lifetime.

Dates et versions

hal-00876375 , version 1 (24-10-2013)

Identifiants

Citer

Riadh Dardouri, Héla Habli, Brahim Oujia, Florent X. Gadéa. Ab Initio Diabatic energies and dipole moments of the electronic states of RbLi molecule. Journal of Computational Chemistry, 2013, 34 (24), pp.2091-2099. ⟨10.1002/jcc.23363⟩. ⟨hal-00876375⟩
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