Non-relativistic and relativistic investigation of the low lying electronic states of Sr2+Xe, Sr+Xe and SrXe systems

Zrafi, Wissem; Bejaou, Mohamed; Dhiflaoui, J.; Farjallah, Mohamed; Berriche, H.

doi:10.1140/epjd/e2019-90564-7

Cited by 4 publications

(12 citation statements)

References 39 publications

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“…The same effects are also observed for the both Cs–Kr and Fr–Kr, respectively, for n p ( n = 7, 8) 2 Σ + and n d ( n = 6, 7) 2 Σ + states. Recently, these features were also observed in our group for the alkali and alkaline-earth atoms interacting with He, Ar, and Xe atoms. − They were also noticed by Ehara and Nakatsuji in their theoretical calculation for the Cs–Rg systems.…”

Section: Resultssupporting

confidence: 61%

“…Interactions of alkali metal atoms with rare gas atoms are of great importance in several areas of physics and chemistry. These interactions have been investigated experimentally − and theoretically − for many years and for many systems. In fact, they are considered as model systems for van der Waals molecules.…”

Section: Introductionmentioning

confidence: 99%

“…Theoretically, there are several calculations − of the interactions between the alkali atoms with noble gas atoms. The M( 2 S) + Rg pairs (M = alkali; Rg = rare gas) were investigated by Baylis using pseudopotential method and spin–orbit coupling.…”

Section: Introductionmentioning

confidence: 99%

“…Goll et al studied the M–Rg (M = Li, Na, K, Rb, and Cs; Rg = Ar, Kr, and Xe) systems using the short-range gradient-corrected density functional method combined with long-range coupled-cluster methods (CCSD, CCSD(T)). More recently, the van der Waals systems involving alkali and alkaline-earth atoms interacting with rare gas atoms have been investigated by our group − using a one-electron pseudopotential approach, large Gaussian basis sets, and full configuration interaction.…”

Section: Introductionmentioning

confidence: 99%

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Spectroscopic Properties of the Alkali–Krypton Diatomic M–Kr (M = Rb, Cs, and Fr) van der Waals Systems Including the Spin–Orbit Coupling

2023

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Using an ab initio approach based on pseudopotential technique, pair potential approach, core polarization potentials, and large Gaussian basis sets, we investigate interaction of heavy alkali−krypton diatomic M−Kr (M = Rb, Cs, and Fr) van der Waals dimers. In this context, the core−core interactions for M + − Kr (M = Rb, Cs, and Fr) are calculated at coupled-cluster single and double excitation (CCSD) level and included in the total potential energy. Therefore, the potential energy curves are performed for 14 electronic states: eight of 2 Σ + symmetry, four of 2 Π symmetry, and two of 2 Δ symmetry. Furthermore, for each M−Kr dimer, the spin−orbit coupling has been considered for the B 2 Σ + , A 2 Π, 3 2 Σ + , 2 2 Π, 5 2 Σ + , 3 2 Π, and 1 2 Δ states. In addition, the transition dipole moment has been determined, including the spin−orbit effect using the rotational matrix issued from the spin−orbit potential energy calculations.

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Section: Resultssupporting

confidence: 61%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Spectroscopic Properties of the Alkali–Krypton Diatomic M–Kr (M = Rb, Cs, and Fr) van der Waals Systems Including the Spin–Orbit Coupling

2023

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“…Several previous works [51][52][53][54][55][56] on alkaline-earth/alkali-metal dimers, give details on the employed approaches which allow the use of large Gaussian basis sets to attain many excited molecular states. In addition, for the simulation of ALKE-Fr + molecular ions, ALKE 2+ (Be 2+ , Mg 2+ , Ca 2+ , and Sr 2+ ) and Fr + polarizable cores are replaced by Effective Core Potentials (ECP).…”

Section: Theoretical Methods and Numerical Calculation Detailsmentioning

confidence: 99%

Accurate ab initio calculations of adiabatic energy and dipole moment: Prospects for the formation of cold Alkaline-Earth-Francium molecular ions ALKE-Fr⁺ (ALKE = Be, Mg, Ca, and Sr)

Zrafi,

Hela,

Berriche

2023

Phys. Scr.

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Alkaline-earth and alkali-metal mixtures have an electronic structure that is perfect for laser cooling. This makes them highly attractive for trapping and laser cooling experiments, allowing the formation of cold molecules. For this object, potential-energy curves and relevant spectroscopic parameters of the low-lying electronic excited states of 1,3Σ+, 1,3Π, and 1,3Δ symmetries of molecular-ion systems composed of alkaline-earth-ion and Francium alkali-metal-atom: ALKE-Fr+ (ALKE = Be, Mg, Ca and Sr), are determined using advanced theoretical technique in quantum chemistry, including a non-empirical pseudopotential, core-valence correlation, large Gaussian basis sets and Full Configuration Interaction (FCI). In order to obtain a more accurate understanding of the electronic structure of these systems, we also determined transition and permanent dipole moments and vibrational properties. Thereafter, the spontaneous and the black-body stimulated transition rates were determined and were employed to calculate lifetimes for all vibrational states of the ground electronic states 11Σ+ of molecular-ions under consideration. For the first and the second excited states, radiative lifetimes were investigated via the Franck–Condon approximation including bound-bound and bound-free transitions. High diagonal structure and large Franck Condon Factor (FCF) values f 00 = 0.987, f 11 = 0.959 and f 22 = 0.919 were obtained for the 11Π (v′ = 0, 1, 2)→ 11Σ+ (v = 0, 1, 2) transition making the BeFr+ system a good candidate for laser cooling. Furthermore, the current results could be used to investigate elastic scattering properties in cold-ion-atom collisions for the first excited states and may help the experimentalists for possible formation, spectroscopy, and photoassociation of cold ion-atom mixtures.

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Vibrational description of the LiAr molecule in its X ²Σ⁺ and A ²Π electronic states in the framework of an algebraic model

Sboui¹,

Slama²,

Ghazouani³

et al. 2022

Phys. Scr.

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In this work, the vibrational energy levels, the kinetic energy and the potential energy of the LiAr molecule in its X2Σ+ and A2Π electronic states are studied using the Morse potential and so(2, 1) spectrum generating algebra approach. An algorithm for the recursive evaluation of the expectation value of Zq = (e−α(r−re))q for a given state of Li(X2Σ+)Ar and Li(A2Π)Ar are proposed. As an application closed-form estimations for the value 〈r〉n of Li(X2Σ+)Ar and Li(A2Π)Ar were derived using Jensen’s inequality. This allows us to obtain several inequalities relating the radial expectation value 〈r〉n of Li(X2Σ+ )Ar and Li(A2Π)Ar at the logarithme of the expectation value of Zq = ( e−α(r−re) )q . These obtained outcomes are compared to the published results, both = theoretical and experimental, and show a good agreement.

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Non-relativistic and relativistic investigation of the low lying electronic states of Sr2+Xe, Sr+Xe and SrXe systems

Cited by 4 publications

References 39 publications

Spectroscopic Properties of the Alkali–Krypton Diatomic M–Kr (M = Rb, Cs, and Fr) van der Waals Systems Including the Spin–Orbit Coupling

Spectroscopic Properties of the Alkali–Krypton Diatomic M–Kr (M = Rb, Cs, and Fr) van der Waals Systems Including the Spin–Orbit Coupling

Accurate ab initio calculations of adiabatic energy and dipole moment: Prospects for the formation of cold Alkaline-Earth-Francium molecular ions ALKE-Fr⁺ (ALKE = Be, Mg, Ca, and Sr)

Vibrational description of the LiAr molecule in its X ²Σ⁺ and A ²Π electronic states in the framework of an algebraic model

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Non-relativistic and relativistic investigation of the low lying electronic states of Sr2+Xe, Sr+Xe and SrXe systems

Cited by 4 publications

References 39 publications

Spectroscopic Properties of the Alkali–Krypton Diatomic M–Kr (M = Rb, Cs, and Fr) van der Waals Systems Including the Spin–Orbit Coupling

Spectroscopic Properties of the Alkali–Krypton Diatomic M–Kr (M = Rb, Cs, and Fr) van der Waals Systems Including the Spin–Orbit Coupling

Accurate ab initio calculations of adiabatic energy and dipole moment: Prospects for the formation of cold Alkaline-Earth-Francium molecular ions ALKE-Fr+ (ALKE = Be, Mg, Ca, and Sr)

Vibrational description of the LiAr molecule in its X 2Σ+ and A 2Π electronic states in the framework of an algebraic model

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Accurate ab initio calculations of adiabatic energy and dipole moment: Prospects for the formation of cold Alkaline-Earth-Francium molecular ions ALKE-Fr⁺ (ALKE = Be, Mg, Ca, and Sr)

Vibrational description of the LiAr molecule in its X ²Σ⁺ and A ²Π electronic states in the framework of an algebraic model