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The potential energy curves (PECs) and spectroscopic constants of the ground and excited states of a LiMg+ molecular cation were investigated. We obtained accurate results for the fifteen lowest-lying states of the LiMg+ cation using the Intermediate Hamiltonian Fock Space Multireference Coupled Cluster (IH-FS-CC) method applied to the (2,0) sector. Relativistic corrections were accounted for using the third-order Douglas–Kroll method. In each instance, smooth PECs were successfully computed across the entire range of interatomic distances from equilibrium to the dissociation limit. The results are in good accordance with previous studies of this molecular cation. Notably, this study marks the first application of IH-FS-CC in investigating a mixed alkali and alkaline earth molecular cation, proving its usability in determining accurate PECs of such diatomics and their spectroscopic constants. [ABSTRACT FROM AUTHOR]

This study presents a theoretical investigation of the potential energy curves (PECs) and spectroscopic constants of the NaMg + molecular cation using the intermediate Hamiltonian Fock space coupled-cluster method with singles and doubles within the (2,0) sector [IH-FS-CCSD(2,0)]. The NaMg + cation has gained scientific interest due to its potential applications in ultracold chemistry, yet it remains experimentally unexplored. We computed 20 lowest-lying PECs and assigned them to 10 dissociation limits. Our results demonstrated high accuracy, and computed curves are smooth and continuous over the entire range of interatomic distances. The study validates the effectiveness of the IH-FS-CCSD(2,0) method in describing PECs of diatomic molecular cations composed of alkali and alkaline earth metals and provides a solid theoretical foundation for further studies of NaMg + and similar systems.