Theoretical study of the LiNa molecule

Mabrouk, N.; Zrafi, Wissem; Berricbe, H; Ouada, Hatem Ben

doi:10.1201/b12066-185

Cited by 3 publications

(5 citation statements)

References 17 publications

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“…The diabatization method has been presented in details previously, − ,, and its application has shown its efficiency on several molecules such as LiH. ,, However, we can consider the present work as the first application of this method for the LiRb heteronuclear alkali metal diatomic system. The diabatization method was tested, first, for the CsH molecule and applied later for LiH ,,, and RbH, and more recently for the LiCs, LiNa, − and NaCs molecules determined in our group. This diabatization method can be considered as among the most effectives for molecular ab initio calculations as shown in ref .…”

Section: Resultsmentioning

confidence: 99%

“…Recently, in our group Mabrouk and Berriche have studied extensively the molecules LiCs, LiNa, , and NaCs …”

Section: Introductionmentioning

confidence: 99%

“…Recently, in our group Mabrouk and Berriche have studied extensively the molecules LiCs, 25 LiNa, 26,27 and NaCs. 28 They identified the potential energy curves of a large number of states and their spectroscopic constants.…”

Section: Introductionmentioning

confidence: 99%

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Structural and Spectroscopic Study of the LiRb Molecule beyond the Born–Oppenheimer Approximation

et al. 2012

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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 based on variational effective Hamiltonian theory and effective metric, where the adiabatic and diabatic states are connected by an appropriate unitary transformation.

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Section: Resultsmentioning

confidence: 99%

“…Recently, in our group Mabrouk and Berriche have studied extensively the molecules LiCs, LiNa, , and NaCs …”

Section: Introductionmentioning

confidence: 99%

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Structural and Spectroscopic Study of the LiRb Molecule beyond the Born–Oppenheimer Approximation

et al. 2012

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“…Several theoretical studies of the electronic structure of these systems have been performed in our group for LiCs, LiNa, , and NaCs . Other authors were interested in studying the heteronuclear alkali dimers using various quantum chemistry methods to determine the potential energy curves of the ground and exited states of RbCs, − NaRb and LiRb, NaCs, LiCs and CsK, KRb, LiK, NaK, , and LiNa. , …”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of the LiCs Molecule: Adiabatic and Diabatic Potential Energy and Dipole Moment

et al. 2010

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For nearly all the states dissociating into Cs (6s, 6p, 5d, 7s, 7p, 6d, 8s) and Li (2s, 2p, 3s), we present an extensive adiabatic study for (1,3)Sigma(+), (1,3)Pi, and (1,3)Delta symmetries of the LiCs molecule. We have used an ab initio approach based on nonempirical pseudopotentials, parametrized l-dependent polarization potentials, and full configuration interaction calculations. A diabatisation procedure based on the effective Hamiltonian theory and an effective metric is used to produce the quasi-diabatic potential energy for all studied states. The spectroscopic constants (R(e), D(e), T(e), omega(e), omega(e)x(e), and B(e)) of these states are derived and compared with the available theoretical and experimental works. In addition to the potential energies, accurate permanent and transition dipole moment have been determined for a wide range of internuclear distances. The adiabatic permanent dipole moment for the first 10 (1)Sigma(+) electronic states has revealed ionic characters relating to electron transfer and yielding both Li(-)Cs(+) and Li(+)Cs(-) arrangements. The quasi-diabatic permanent moments show linear behaviors, especially at intermediate and large distance. The transition dipole moment between neighbor states has revealed many peaks located around the avoided crossing positions.

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“…The theoretical investigation of the heteronuclear alkali diatomic molecule is encouraged by the pressing need for experimentalists as well as theorists for the simulation of the effect of the application of strong electric field on their rovibrational dynamics . In our group several theoretical studies of the electronic structure of these systems have been performed for CsLi, , NaLi, , RbLi, KLi and FrLi, and CsNa . Numerous other authors were interested in studying the heteronuclear alkali dimers using different quantum chemistry methods.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of the CsNa Molecule: Adiabatic and Diabatic Potential Energy and Dipole Moment

Mabrouk

Berriche

2014

J. Phys. Chem. A

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The adiabatic and diabatic potential energy curves of the low-lying electronic states of the NaCs molecule dissociating into Na (3s, 3p) + Cs (6s, 6p, 5d, 7s, 7p, 6d, 8s, 4f) have been investigated. The molecular calculations are performed using an ab initio approach based on nonempirical pseudopotential, parametrized l-dependent polarization potentials and full configuration interaction calculations through the CIPCI quantum chemistry package. The derived spectroscopic constants (Re, De, Te, ωe, ωexe, and Be) of the ground state and lower excited states are compared with the available theoretical and experimental works. Moreover, accurate permanent and transition dipole moment have been determined as a function of the internuclear distance. The adiabatic permanent dipole moment for the first nine (1)Σ(+) electronic states have shown both ionic characters associated with electron transfer related to Cs(+)Na(-) and Cs(-)Na(+) arrangements. By a simple rotation, the diabatic permanent dipole moment is determined and has revealed a linear behavior, particularly at intermediate and large distances. Many peaks around the avoided crossing locations have been observed for the transition dipole moment between neighbor electronic states.

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Theoretical study of the LiNa molecule

Cited by 3 publications

References 17 publications

Structural and Spectroscopic Study of the LiRb Molecule beyond the Born–Oppenheimer Approximation

Structural and Spectroscopic Study of the LiRb Molecule beyond the Born–Oppenheimer Approximation

Theoretical Study of the LiCs Molecule: Adiabatic and Diabatic Potential Energy and Dipole Moment

Theoretical Study of the CsNa Molecule: Adiabatic and Diabatic Potential Energy and Dipole Moment

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