posted on 2024-08-09, 10:03authored byGrzegorz Skrzyński, Monika Musial
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.