Relativistic coupled cluster study on the spectroscopic and radiative properties of the KFr molecule and modeling of the transport properties of potassium–francium dilute gas medium

• Published in: Journal of quantitative spectroscopy & radiative transfer 2024-07, Vol.321, p.108996, Article 108996
• Main Authors: Osika, Yuliya, Meniailava, Darya, Shundalau, Maksim
• Format: Article
• Language: English
• Subjects: Fock-space coupled cluster calculations; Optical cycles; Potassium – francium kfr molecule; Potential energy curves; Radiative lifetimes; Transport properties
• ISSN: 0022-4073; 1879-1352
• DOI: 10.1016/j.jqsrt.2024.108996

•Potential energy curves.•Molecular spectroscopic constants.•Radiative properties.•Optical cycles.•Transport properties. The KFr diatomic molecule represents a promising candidate for photoassociation and indirect laser cooling. It has not yet been investigated experimentally and remains the only representative of the family of alkali-metal diatomics, which is scarcely researched theoretically. The potential energy curves of the states belonging to the three lowest dissociation limits of the KFr molecule are calculated using the Fock-space relativistic coupled cluster theory for the first time. Properties and parameters, such as electronic term energies, equilibrium internuclear distances, transition and permanent dipole moments, sequences of vibrational energies, harmonic vibrational frequencies, Franck–Condon factors, and radiative lifetimes (including bound and free transitions), are predicted. We analyzed and evaluated the probabilities of the two-step schemes (optical cycles) for the transfer process of the KFr molecules from excited vibronic states to the ground vibronic state. The transport properties (diffusion, viscosity, and thermal conductivity coefficients) of two-component dilute gas media of potassium and francium atoms as functions of the translation temperature up to 3000 K are also calculated. The data obtained would be useful for laser cooling and spectral experiments with KFr molecules. [Display omitted]