Ab initiostudy of Ba+Arn(n= 1–4) clusters: spectroscopic constants and vibrational energy levels

Issa, K.; Issaoui, Noureddine; Ghalla, Houcine; Yaghmour, S.J.; Mahros, Amr M.; Oujia, Brahim

doi:10.1080/00268976.2015.1086836

Cited by 19 publications

(14 citation statements)

References 44 publications

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“…Encouraged by the reliable results given by the pseudopotential method in our previous works, − we are basing on the same method to investigate the adiabatic properties for the FrNa molecule. In this way, we considered just the valence electron for both Fr and Na atoms, and our own system is treated through two effective valence electrons system.…”

Section: Methodsmentioning

confidence: 99%

“…The two polarizable cores of Na + and Fr + are replaced by a semiempirical pseudopotential proposed by Barthelat and Durand, supplemented by both formula CPP and ECP (respectively, core polarization potentials and effective core potentials). Consequently, at the self-consistent field (SCF) level, we computed the electronic energy taking into consideration the core–valence electron correlation approach developed by Muller et al Then, we executed the FCI calculation involving the package codes, − developed in LPQT (Laboratory of Quantum Physics in Toulouse). The CPP expression is written as a function of both α c and f⃗ c (α c , dipole polarizability of the core (c); f⃗ c , electric field at center (c) created by the valence electron and all other centers’ cores) as shown in the following equations: such that …”

Section: Methodsmentioning

confidence: 99%

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Adiabatic and Diabatic Investigation of Numerous Electronic States for the Alkali Dimer FrNa

et al. 2018

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The current paper reports a global investigation of all excited states below the ionic limit Fr+Na– of FrNa molecule following diabatic and adiabatic representations. The adiabatic and diabatic potential energy curves (PECs) for Σ+, Π, and Δ symmetries have been calculated for a dense grid of internuclear distances. The transition and permanent dipole moments (TDM and PDM) have been reported for both representations. Regarding the pseudopotential approach and full valence configuration interaction (FCI), the ab initio computation has been performed. Furthermore, the diabatization method was achieved by the use of the variational effective Hamiltonian theory (VEH). This latter served to assess the nonadiabatic coupling between the treated adiabatic states and to eliminate it employing a suitable unitary transformation matrix. The detailed computation of the PECs and PDM and TDM curves of the ground and excited states play a key role to coordinate experimental efforts in order to create cold and ultracold molecules in their ground stable rovibrational levels.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Adiabatic and Diabatic Investigation of Numerous Electronic States for the Alkali Dimer FrNa

et al. 2018

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“… as well Refs. ). In Table , we listed the coefficients exponents of the primitive gaussian orbitals for the Na (6s, 5p, 4d) and Rb (8s, 6p, 6d, 3f) atoms.…”

Section: Methodsmentioning

confidence: 97%

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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“…The realization of the complete configuration interaction is thus easily allowed. This study has been performed using the Toulouse package code …”

Section: Methodsmentioning

confidence: 99%

Charge transfer ionic character illustration for strontium hydride ion through a diabatic investigation

Mejrissi

Habli

Oujia

et al. 2018

Int J of Quantum Chemistry

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Adiabatic and diabatic studies are performed for the strontium hydride ion (SrH)+. Potential energy surface and electric dipole moment for the ground and all excited states dissociating up to the charge transfer ionic limit Sr2+H− have been investigated and analyzed in adiabatic and diabatic representations. The adiabatic approach uses the pseudo potential for the strontium atom complemented by core polarization potential operators, reducing the calculation to a two effective electrons system where full configuration interaction can be easily performed. The adiabatic results have been improved by a simple correction of the hydrogen electron affinity for all 1Σ+ states. The diabatic results reveal the strong imprint of the charge transfer ionic state in the 1Σ+ adiabatic states.

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Ab initiostudy of Ba⁺Ar_n(n= 1–4) clusters: spectroscopic constants and vibrational energy levels

Cited by 19 publications

References 44 publications

Adiabatic and Diabatic Investigation of Numerous Electronic States for the Alkali Dimer FrNa

Adiabatic and Diabatic Investigation of Numerous Electronic States for the Alkali Dimer FrNa

Diabatic investigation for the NaRb molecule

Charge transfer ionic character illustration for strontium hydride ion through a diabatic investigation

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