Héla Habli

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For all states dissociating below the ionic limit Li(-) Rb(+) , we perform a diabatic study for (1) Σ(+) 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 (3) σ, 1-8 (1,3) Π, and 1-4 (1,3) Δ states. The present calculations on the RbLi molecule are(More)
The diabatic and adiabatic potential-energy curves and permanent and transition dipole moments of the highly excited states of the CaH(+) molecular ion have been computed as a function of the internuclear distance R for a large and dense grid varying from 2.5 to 240 au. The adiabatic results are determined by an ab initio approach involving a nonempirical(More)
The structures and relative stabilities of mixed Ba(2+)Xe(n) (n = 1-39, 54) clusters have been theoretically studied using basin-hopping global optimization. Analytical potential energy surfaces were constructed from ab initio or experimental data, assuming either purely additive interactions or including many-body polarization effects and the mutual(More)
An adiabatic study of 1-34 (1,3)Σ(+) electronic states of barium hydride ion (BaH(+)) is presented for all states dissociating below the ionic limit Ba(2+)H(-). The 1-20 (1,3)Π and 1-12 (1,3)Δ states have been also investigated. In our approach, the valence electrons of the Ba(2+) ion described by an effective core potential (ECP) and core polarization(More)
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