Saidi Samah, Bejaoui Mohamed, Berriche Hamid
Department of Physics, College of Science and Humanities in Al-Kharj, Prince Sattam bin Abdulaziz University, Al-Kharj 11942, Saudi Arabi.
Laboratory of Interfaces and Advanced Materials Physics Department Faculty of Science, University of Monastir, Avenue de L'Environnment, Monastir 5019, Tunisia.
ACS Omega. 2024 Jul 22;9(30):32407-32417. doi: 10.1021/acsomega.3c08696. eCollection 2024 Jul 30.
The present study aims to generate the potential energy curves (PECs) and spectroscopic constants for barium alkaline earth (AE) atoms interacting with rare gas (RG) atoms (He, Ne, Ar, Kr, and Xe). The study focuses on investigating the van der Waals bonds that characterize the interactions between alkaline-earth metals and RG atoms, with a specific emphasis on employing the Tang and Toennies (TT) potential model, known to accurately describe such interactions. The TT potential model was employed in conjunction with combining rules to calculate its parameters, which include dispersion coefficients and Born-Mayer constants and . Additionally, we have conducted high-level ab initio calculations at the CCSD(T) level for all Ba-RG ground states. Obtained PECs from both methods have been used to evaluate the spectroscopic properties , , ω, , and ωχ. Our findings reveal that the derived spectroscopic constants from the TT model exhibit good agreement with the results obtained from CCSD(T) calculations and with other available theoretical studies. Furthermore, to gain insights into the relative differences among AE-RG species, we calculated the κ parameter for AE-RG and AE-RG (AE = Sr, Ca, Mg, Ba; RG = He-Xe) complexes. It is found that except for the case of Ba-RG and Ba-RG, the κ values within the same series, AE-RG and AE-RG, are remarkably close to each other.
本研究旨在生成钡碱土（AE）原子与稀有气体（RG）原子（He、Ne、Ar、Kr和Xe）相互作用的势能曲线（PEC）和光谱常数。该研究着重于研究表征碱土金属与RG原子之间相互作用的范德华键，特别强调采用已知能准确描述此类相互作用的唐和托尼斯（TT）势模型。TT势模型与组合规则一起用于计算其参数，这些参数包括色散系数以及玻恩 - 迈耶常数和。此外，我们还对所有Ba - RG基态进行了CCSD(T)水平的高精度从头计算。从这两种方法获得的PEC已用于评估光谱性质、、ω、和ωχ。我们的研究结果表明，从TT模型得出的光谱常数与CCSD(T)计算结果以及其他现有理论研究结果吻合良好。此外，为了深入了解AE - RG物种之间的相对差异，我们计算了AE - RG和AE - RG（AE = Sr、Ca、Mg、Ba；RG = He - Xe）配合物的κ参数。结果发现，除了Ba - RG和Ba - RG的情况外，同一系列AE - RG和AE - RG内的κ值彼此非常接近。
