<i>Ab initio</i> spectroscopic study for the NaRb molecule in ground and excited states

Chaieb, Maha; Habli, Héla; Mejrissi, Leila; Oujia, Brahim; Gadéa, Florent Xavier

doi:10.1002/qua.24664

Cited by 30 publications

(54 citation statements)

References 66 publications

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“…Detailed comparisons with the previous theoretical and experimental results showed a good agreement (see Ref. ). In 2015, Wiatr et al performed an adiabatic investigation on the NaRb system.…”

Section: Methodssupporting

confidence: 78%

“…They have studied the adiabatic PECs as well the spectroscopic constants ( R e , D e , T ev , T e , ω e , B e , D 0 ) of the first 5 1 Σ + , 5 3 Σ + , 3 1 Π, 3 3 Π, 1 1 Δ, and 1 3 Δ states by means of the nonrelativistic quantum chemical method with an effective, nonlocal pseudopotential for each atom. They performed various comparaisons with our previous much extended study and, despite the rather different ab initio approaches, showed a nice global agreement which gives confidence in our adiabatic results.…”

Section: Methodssupporting

confidence: 74%

“…The spectroscopic and structural features of the NaRb system previously detailed in our ab initio work have proved the significant role played by the ionic state Na ‐ Rb + . The interplay between this ionic state and the diverse neutral chanels {Na (3s, 3p, and 4s) + Rb (5s, 5p, 4d, 6s, 6p, 5d, 7s, 4f, 7p, and 6d)} when the internuclear distance increases, leads to a set of avoided crossings and, therefore, nonadiabatic coupling between the adiabatic states.…”

Section: Introductionsupporting

confidence: 55%

“…We briefly present the fundamental lines of the ab initio methods used in our previous publication, which was dedicated to the adiabatic study of the NaRb system. We used the pseudo‐potential of Barthelat et al to substitute all core electrons.…”

Section: Methodsmentioning

confidence: 99%

“…Such interplay with the ionic state may have considerable effects on the excitation or charge transfer efficiency and in dynamic process like predissociation, spectroscopy and either nonradiative or inelastic transitions. To go beyond the Born–Oppenheimer approximation used in our previous adiabatic work, we have performed a diabatic study with the aim to complete as well as improve the previous adiabatic investigation. A diabatization method, powerful for diatomics, based on the effective Hamiltonian theory has been applied.…”

Section: Introductionmentioning

confidence: 99%

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Diabatic investigation for the NaRb molecule

Chaieb

Habli

Mejrissi

et al. 2017

Int J of Quantum Chemistry

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An extensive diabatic investigation of the NaRb species has been carried out for all excited states up to the ionic limit Na -Rb 1 . An ab initio calculation founded on the pseudopotential, core polarization potential operators and full configuration interaction has been used with an efficient diabatization method involving a combination of variational effective hamiltonian theory and an effective overlap matrix. Diabatic potential energy curves and electric dipole moments (permanent and transition) for all the symmetries R 1 , P, and D have been studied for the first time. Thanks to a unitary rotation matrix, the examination of the diabatic permanent dipole moment (PDM) has shown the ionic feature clearly seen in the diabatic 1 R 1 potential curves and confirming the high imprint of the Na -Rb 1 ionic state in the adiabatic representation. Diabatic transition dipole moments have also been computed. Real crossings have been shown for the diabatic PDM, locating the avoided crossings between the corresponding adiabatic energy curves.charge transfer, diabatic curves, effective Hamiltonian theory, electric dipole moments 1 | I N TR ODU C TI ON Cold and ultracold molecules have been the object of quest and considerable interest bringing new opportunities and a wide diversity of applications. Indeed, a key role is played by these molecules when they interact with microwave fields in various fields: microwave trap [1,2] ; adjusting molecule-molecule interaction so as to have new quantum phases [3][4][5] ; probing the dynamics of quantum phase transitions [6,7] ; as well as the use of ultracold molecules in quantum computing. [6,8,9] Furthermore, for materials with nonclassical mechanical comportment, the survey of elasticity [10] is stretched out through the modelisation of rheological phenomena by a new system, which can be delivered from the association of ultracold molecules into chains. Studies of polar molecular systems are of special interest because they give rise to suggested experiences for measuring the lifetime of long-lived energy levels, the Electron permanent electric Dipole Moment (EDM) as well as the impact of dipole-dipole interactions on the specifications of the molecular species'. [11] Besides, affordable novel qualitative regimes formerly unaccessible by ultracold homonuclear (nonpolar) samples [12][13][14] have been yielded thanks to ultracold polar systems interacting with each other through greatly electric anisotropic dipole-dipole forces. Considerable interest has been directed toward the formation of ultracold and cold molecules. Thus, extensive endeavor has been devoted to exploit the alkali-metal dimers characteristics to produce these cold specimen, maybe by consistent process [15][16][17] and photoassociation spectroscopy. [18,19] Many of these procedures imply optical excitement, either in their production or in the steps of detection, so the possession of a proper specification of many excited states of the alkali-metal dimer is necessary. Otherwise, in view of the importance of the NaRb...

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Section: Methodssupporting

confidence: 78%

Section: Methodssupporting

confidence: 74%

Section: Introductionsupporting

confidence: 55%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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