Spectroscopic, vibrational and structural properties analysis of CaXen (n = 1–4) clusters

Mtiri, Safa; Oujia, Brahim

doi:10.1016/j.comptc.2019.02.006

Cited by 3 publications

(1 citation statement)

References 81 publications

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“…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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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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Microsolvation of lithium cation in xenon clusters: An octahedral growth pattern

Slama

Habli

Laajimi

et al. 2022

Journal of Molecular Graphics and Modelling

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Microsolvation of Ca2+ cation in small Xen clusters: Structures and relative stabilities

Mtiri

Laajimi

Ghalla

et al. 2020

Physica B: Condensed Matter

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Spectroscopic, vibrational and structural properties analysis of CaXen (n = 1–4) clusters

Cited by 3 publications

References 81 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

Microsolvation of lithium cation in xenon clusters: An octahedral growth pattern

Microsolvation of Ca2+ cation in small Xen clusters: Structures and relative stabilities

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Spectroscopic, vibrational and structural properties analysis of CaXen (n = 1–4) clusters

Cited by 3 publications

References 81 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

Microsolvation of lithium cation in xenon clusters: An octahedral growth pattern

Microsolvation of Ca2+ cation in small Xen clusters: Structures and relative stabilities

Contact Info

Product

Resources

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Spectroscopic, vibrational and structural properties analysis of CaXen (n = 1–4) clusters

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