Theoretical Study of Ground-State Barium-Rare Gas Van der Waals Complexes: Combining Rule Modeling and Ab Initio Calculations.

ABSTRACT: 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 C _2n and Born-Mayer constants A and b. Additionally, we have conducted high-level ab initio calculations at the CCSD(T) level for all Ba-RG ground states. O

SUBMITTER: Saidi S 

PROVIDER: S-EPMC11292638 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature