Theoretical investigation of the diatomic Van der Waals systems Ca + He and CaHe

Mtiri, Safa; Mejrissi, Leila; Habli, Héla; Alghamdi, Abdullah; Oujia, Brahim; Gadéa, Florent Xavier

doi:10.1016/j.comptc.2017.05.025

Cited by 13 publications

(16 citation statements)

References 64 publications

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“…After contraction, this number of functions is reduced to 42, 48, 54, and 51; the basis sets become (8s/4p/5d), (8s/5p/5d), (8s/7p/5d), and (8s/6p/5d). These basis sets have given reliable results in other published works. ,,− …”

Section: Theoretical Methodssupporting

confidence: 72%

“…In order to obtain accurate structural and spectroscopic properties within the Born-Oppenheimer approximation, we have adopted the computational scheme successfully applied to the ground and excited states interactions between heteronuclear alkali metal dimers and mixed alkali–AEM ions. − Hence, we have realized a non-relativistic electronic-structure computation of the neutral and cationic systems involving the radioactive atom Fr [Fr 2 , Fr–AEM + (AEM = Ca, Sr, Ba)]. The investigated dissociation limits of Fr 2 homonuclear dimer are {Fr(7s) + Fr(7s, 7p, 6d, 8s, 8p)}.…”

Section: Theoretical Methodsmentioning

confidence: 99%

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Non-Relativistic Electronic-Structure Computation of Neutral and Cationic Systems [Fr₂, Fr–AEM⁺ (AEM= Ca, Sr, Ba)]

Jellali

Habli

2022

J. Phys. Chem. A

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The experimental field of ultracold ion-atom mixtures including an alkali-metal atom and an alkaline-earthmetal ion as well as of homonuclear alkali dimers has paved the way for creating and manipulating the ultracold molecules. The present paper is focused on a study of molecules such us francium dimer and a comparative spectroscopic investigation of the cationic systems Fr−(Ca + , Sr + , Ba + ). We adopt a computational scheme without spin−orbit coupling reposed on the full configuration interaction and semi-empirical pseudo-potential theory of the atomic cores Fr + , Ca 2+ , Sr 2+ , and Ba 2+ with extended and optimized basis sets. We have determined the adiabatic potentials with their relative spectroscopic constants, the electric dipole moments and the vibrational levels spacings for the 1,3 Σ u,g + and 1,3 Σ + electronic states for Fr 2 and Fr−AEM + , respectively, correlated toward {Fr(7s) + Fr(7s, 7p, 6d, 8s, 8p)}, {Ca(4s 2 , 4s4p, 4s3d), Sr(5s 2 , 5s5p, 5s4d), Ba(6s 2 , 6s6p, 6s5d) + Fr + }, and {Ca + (4s, 3d), Sr + (5s, 4d), Ba + (6s, 5d) + Fr(7s, 7p)}. The accuracy and reliability of the current results are discussed by comparing with theoretical data available in the literature. The occurrence of some avoided crossings between the neighboring electronic states is leading to a charge or excitation transfer for atom−ion collisions in the diverse charge or excited states. The Σ + −Σ + transitions are determined in order to evaluate the future radiative lifetimes of vibrational states serving the direct laser cooling.

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Section: Theoretical Methodssupporting

confidence: 72%

Section: Theoretical Methodsmentioning

confidence: 99%

Non-Relativistic Electronic-Structure Computation of Neutral and Cationic Systems [Fr₂, Fr–AEM⁺ (AEM= Ca, Sr, Ba)]

Jellali

Habli

2022

J. Phys. Chem. A

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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%

“…Furthermore, the interaction potentials between alkalineearth and helium investigated by several groups [5,26,30,[32][33][34][35][36][37][38][39][40][41][42][43][44][45][46]. Breckenridge and coworkers calculated the PES for the He-Mg 0,+,2+ van der Waals complexes [41].…”

Section: Introductionmentioning

confidence: 99%

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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“…In our computation, the theoretical energies were determined at self-consistent field (SCF) level based on the core polarization potentials operator (CPP) method. Then, the full CI was calculated using the package code, which is developed by the LCPQ in Toulouse (CIPSI, MOYEN, BDAV) (Barthelat & Durand, 1978;Berriche & Gadea, 1995;Boutalib & Gadea, 1992;Boutalib, Daudey, & Mouhtadi, 1992;Chaieb, Habli, Mejrissi, Oujia, & Gadea, 2014;Dardouri, Habli, Oujia, & Gad ea, 2012;Duplaa & Spiegelmann, 1996;Durand & Barthelat, 1975;Evangelisti, Daudey, & Malrieu, 1983;Foucrault, Millie, & Daudey, 1992;Gadea & Pelissier, 1990;Groß & Spiegelmann, 1998;Habli, Dardouri, Oujia, & Gad ea, 2011;Habli et al, 2015Habli et al, , 2016Hamdi et al, 2018;Huron, Malrieu, & Rancurel, 1973;Kh emiri, Dardouri, Oujia, & Gadea, 2013;Khelifi, Oujia, & Gadea, 2007;Mtiri et al, 2017;P elissier, Komiha, & Daudey, 1988;Poteau & Spiegelmann, 1995;Souissi et al, 2017aSouissi et al, , 2017b). For the model of the interaction between the valence electrons with the polarizable Fr þ and Cs þ cores, the core polarization potential V CPP giving by M€ uller, Flesch, and Meyer (1984) is given by…”

Section: Basis Setmentioning

confidence: 99%

One and two electrons pseudo-potential investigation of the (FrCs) ⁺ and FrCs systems

Alyousef

Souissi

Ayed

et al. 2020

Arab Journal of Basic and Applied Sciences

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In this study, the potential energy curves (PECs) and dipole moments for 1,3 R þ , 1,3 P and 1,3 D states of the molecule FrCs and for 2 R þ , 2 P and 2 D of (FrCs) þ have been computed using a quantum chemistry procedure. This method is based on pseudo-potentials for the representation of atomic core, effective core polarization potential, and large Gaussian basis sets. Besides, we have been deduced from these curves the vibrational levels and the spacing's for all symmetries. The (FrCs) þ and FrCs are modeled as one and two valence electrons, respectively and the Fr þ and Cs þ core are indicated by a pseudo-potential with middle relativistic effects together with the potential of effective core polarization. Since, no experimental results are available for these systems, we have compared our result with the theoretical result found by Aymar et al. and found a good agreement.

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Theoretical investigation of the diatomic Van der Waals systems Ca + He and CaHe

Cited by 13 publications

References 64 publications

Non-Relativistic Electronic-Structure Computation of Neutral and Cationic Systems [Fr₂, Fr–AEM⁺ (AEM= Ca, Sr, Ba)]

Non-Relativistic Electronic-Structure Computation of Neutral and Cationic Systems [Fr₂, Fr–AEM⁺ (AEM= Ca, Sr, Ba)]

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

One and two electrons pseudo-potential investigation of the (FrCs) ⁺ and FrCs systems

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Theoretical investigation of the diatomic Van der Waals systems Ca + He and CaHe

Cited by 13 publications

References 64 publications

Non-Relativistic Electronic-Structure Computation of Neutral and Cationic Systems [Fr2, Fr–AEM+ (AEM= Ca, Sr, Ba)]

Non-Relativistic Electronic-Structure Computation of Neutral and Cationic Systems [Fr2, Fr–AEM+ (AEM= Ca, Sr, Ba)]

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

One and two electrons pseudo-potential investigation of the (FrCs) + and FrCs systems

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Non-Relativistic Electronic-Structure Computation of Neutral and Cationic Systems [Fr₂, Fr–AEM⁺ (AEM= Ca, Sr, Ba)]

Non-Relativistic Electronic-Structure Computation of Neutral and Cationic Systems [Fr₂, Fr–AEM⁺ (AEM= Ca, Sr, Ba)]

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

One and two electrons pseudo-potential investigation of the (FrCs) ⁺ and FrCs systems