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

被引：5

作者：

Habli, Hela ^{[1
,2
]}

Jellali, Soulef ^{[1
]}

Safa, Mtiri ^{[1
]}

Oujia, Brahim ^{[3
]}

机构：

[1] Univ Monastir, Fac Sci Monastir, Lab Phys Quant & Stat, Ave Environm, Monastir 5019, Tunisia

[2] Univ Sousse, Inst Super Sci Appl & Technol Sousse, Rue Ibn Khaldun,Cite Taffala, Sousse 4003, Tunisia

[3] Univ Jeddah, Fac Sci, Phys Dept, Jeddah, Saudi Arabia

来源：

PHYSICA SCRIPTA | 2020年 / 95卷 / 06期

关键词：

potential energy surface; vibrational level; dipole moment; Ba++Hen clusters; global optimization; BOSONIC HELIUM CLUSTERS; AB-INITIO; GROUND-STATE; VELOCITY DISTRIBUTIONS; ELECTRONIC-STRUCTURE; TRANSPORT-COEFFICIENTS; GEOMETRIC STRUCTURES; GLOBAL OPTIMIZATION; POTENTIAL ENERGIES; SIMPLE-MODEL;

D O I：

10.1088/1402-4896/ab852a

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

An ab-initio calculation was performed to highlight the van der Waals interaction between Ba-0,Ba-+,Ba-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.

引用

页数：14

共 76 条

[21] PSEUDOPOTENTIAL CALCULATIONS FOR THE POTENTIAL ENERGIES OF LIHE AND BAHE [J].