Spectroscopic and electric dipole properties of the Van der Waals interaction between barium and krypton atoms

Abdessalem, Kawther; Mejrissi, Leila; Habli, Héla; Issaoui, Noureddine; Ghalla, Houcine; Oujia, Brahim

doi:10.1080/00268976.2018.1504130

Cited by 5 publications

(8 citation statements)

References 56 publications

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“…On the other hand, we report, in table 3, a comparative study of the AE + -He and Ba + -RG [3,23,24,38,39,41,66] Table 2. Spectroscopic constant for the 2 Σ + , 2 Π, and 2 Δ states of Ba + He molecular ion.…”

Section: Pes and Spectroscopic Parametersmentioning

confidence: 96%

“…Vibrationnal levels number (N v ) for 2 Σ + , 2 Π and 2 Δ states of the Ba + He system. limits for Ba + Kr [24] and Ba + Xe [23] respectively. This proves the influence of the size of rare gas atoms in the Rydberg state in the electric dipole moment functions.…”

Section: Vibrational and Electric Dipole Propertiesmentioning

confidence: 99%

“…Several theoretical works [2,3,[22][23][24][25][26][27][28][29][30][31] were devoted to the interaction potentials for the ground state of the Ba m+ in rare gas complexes. As an example, Abdessalem and coworkers [29] investigated the many-body effects on the structures and the stability of Ba 2+ Xe n (n=1-34) clusters.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical investigation of the van der Waals interaction in Ba^0,+,2+He systems and the stability of Ba²⁺He_n clusters

et al. 2020

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An ab-initio calculation was performed to highlight the van der Waals interaction between Ba0,+,2+ and helium atoms. The low-lying electronic states for Ba+He and BaHe systems have been determined with the ECP-CPP and full valence CI theory. However, the core-core interaction for Ba++He has been calculated by the CCSD(T). As a result, the spectroscopic parameters and the vibrational levels have been derived from Potential Energy Surface (PES) and compared with available theoretical and experimental data. Then, the permanent dipole moments for the ground and the excited states are determined. These results show an important shape in PES and allow checking the strong repulsive interactions between Rydberg electrons and the He atom. Furthermore, structures and stabilities of the Ba++Hen mixed-clusters have been investigated by exploring the PES based on the BHMC algorithm. The most stable icosahedral structure was detected at n = 12 and the snowball shell was completed at n = 20.

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Section: Pes and Spectroscopic Parametersmentioning

confidence: 96%

Section: Vibrational and Electric Dipole Propertiesmentioning

confidence: 99%

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Theoretical investigation of the van der Waals interaction in Ba^0,+,2+He systems and the stability of Ba²⁺He_n clusters

et al. 2020

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“…Indeed, theses interactions have gained substantial attention due to the features of the noble gasses related to their closed valence shells that render them tractable as model systems [10]. Consequently, these molecules can be investigated theoretically using semi-empirical calculations since core and valence electrons can be treated independently [5,11]. Moreover, the experimental analysis/exploration of the proposed system is quite easy compared to other systems by dint of their large transition dipole moment [12,13].…”

Section: Introductionmentioning

confidence: 99%

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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“…In the theoretical scheme, various authors studied the spectroscopic characteristics of the diatomic molecules formed by the metal species [29][30][31][32][33][34][35][36][37][38][39][40]. Tomza and co-workers [38] studied the excited electronic states of the Sr 2…”

Section: Introductionmentioning

confidence: 99%

Computational study of the electronic structure of the Srm+Kr (m = 0, 1) van der Waals complexes

Slama¹,

Habli²,

Jellali³

et al. 2022

Phys. Scr.

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A computational study of the electronic structure of the SrKr and Sr+Kr molecular systems is presented in this paper. The computational scheme is based on the Full Configuration Interaction (FCI) method and semi-empirical pseudo-potential approach of the atomic core Sr2+ with Gaussian-type-orbital (GTO) basis sets. We have calculated the potential energy surfaces (PESs), spectroscopic parameters, electric dipole moments, and the vibrational levels' spacing for the electronic states of the SrKr molecule and its Sr+Kr ion. The accuracy of the current spectroscopic results is discussed by comparing them tothe available experimental and theoretical data. It is interesting to note that the relevant data of the Sr+Kr molecular ion show significant shapes in the higher 2Σ+ electric states, which allows us to check the intense transition in electric dipole moment and to carry out a diabatic investigation in the future.

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Spectroscopic and electric dipole properties of the Van der Waals interaction between barium and krypton atoms

Cited by 5 publications

References 56 publications

Theoretical investigation of the van der Waals interaction in Ba^0,+,2+He systems and the stability of Ba²⁺He_n clusters

Theoretical investigation of the van der Waals interaction in Ba^0,+,2+He systems and the stability of Ba²⁺He_n clusters

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

Computational study of the electronic structure of the Srm+Kr (m = 0, 1) van der Waals complexes

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Spectroscopic and electric dipole properties of the Van der Waals interaction between barium and krypton atoms

Cited by 5 publications

References 56 publications

Theoretical investigation of the van der Waals interaction in Ba0,+,2+He systems and the stability of Ba2+He n clusters

Theoretical investigation of the van der Waals interaction in Ba0,+,2+He systems and the stability of Ba2+He n clusters

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

Computational study of the electronic structure of the Srm+Kr (m = 0, 1) van der Waals complexes

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Theoretical investigation of the van der Waals interaction in Ba^0,+,2+He systems and the stability of Ba²⁺He_n clusters

Theoretical investigation of the van der Waals interaction in Ba^0,+,2+He systems and the stability of Ba²⁺He_n clusters

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