The adiabatic potentials of low-lying electronic states of the NaRb molecule

Wiatr, Marcin; Jasik, Patryk; Sienkiewicz, J. E.

doi:10.1088/0031-8949/90/5/054012

Cited by 12 publications

(10 citation statements)

References 40 publications

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“…For completeness, in Table , we have reported the present theoretical asymptotic energies values and the experimental ones together with the very recent theoretical ones . A good agreement is obtained.…”

Section: Methodssupporting

confidence: 66%

“…). In 2015, Wiatr et al performed an adiabatic investigation on the NaRb system. 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.…”

Section: Methodsmentioning

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: 66%

Section: Methodsmentioning

confidence: 99%

Diabatic investigation for the NaRb molecule

Chaieb

Habli

Mejrissi

et al. 2017

Int J of Quantum Chemistry

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“…Since our theoretical approach has been already presented in a few earlier papers (e.g. [17,18,19,20,21]), here we give only salient details concerning pseudopotentials and atomic basis sets which differ from those used in our earlier calculations involving lithium and caesium atoms [17,22]. The calculations are based on the multireference singles and doubles configuration interaction with Davidson correction (MRCISD+Q) method with atomic effective core potentials and core-polarization potentials, which enables us to treat only three valence electrons explicitly.…”

Section: Methodsmentioning

confidence: 99%

Potential energy surfaces of the low-lying electronic states of the Li + LiCs system

Jasik

Kilich

Kozicki

et al. 2018

Chemical Physics Letters

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“…For each alkali atom only the valence electron is treated explicitly. This approach with two valence electrons for the whole alkali molecule has been already described in our earlier papers and is proved to give reliable results, particularly for excited states 2,[29][30][31][32][33][34] . Also, it can be applied for bigger molecules and even clusters, since the dimension of the active space and the number of configurations which has to be taken into account are relatively small.…”

Section: Adiabatic Potentialsmentioning

confidence: 75%

Electronic structure and rovibrational predissociation of the 2¹Π state in KLi

Jasik

Kozicki

Kilich

et al. 2018

Phys. Chem. Chem. Phys.

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Adiabatic potential energy curves of the 31Σ+, 33Σ+, 21Π and 23Π states correlating for large internuclear distance with the K(4s) + Li(2p) atomic asymptote were calculated. Very good agreement between the calculated and the experimental curve of the 21Π state allowed for a reliable description of the dissociation process through a small (∼20 cm-1 for J = 0) potential energy barrier. The barrier supports several rovibrational quasi-bound states and explicit time evolution of these states via the time-dependent nuclear Schrödinger equation, showed that the state populations decay exponentially in time. We were able to precisely describe the time-dependent dissociation process of several rovibrational levels and found that our calculated spectrum match very well with the assigned experimental spectrum. Moreover, our approach is able to predict the positions of previously unassigned lines, particularly in the case of their low intensity.

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The adiabatic potentials of low-lying electronic states of the NaRb molecule

Cited by 12 publications

References 40 publications

Diabatic investigation for the NaRb molecule

Diabatic investigation for the NaRb molecule

Potential energy surfaces of the low-lying electronic states of the Li + LiCs system

Electronic structure and rovibrational predissociation of the 2¹Π state in KLi

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The adiabatic potentials of low-lying electronic states of the NaRb molecule

Cited by 12 publications

References 40 publications

Diabatic investigation for the NaRb molecule

Diabatic investigation for the NaRb molecule

Potential energy surfaces of the low-lying electronic states of the Li + LiCs system

Electronic structure and rovibrational predissociation of the 21Π state in KLi

Contact Info

Product

Resources

About

Potential energy surfaces of the low-lying electronic states of the Li + LiCs system

Electronic structure and rovibrational predissociation of the 2¹Π state in KLi