Investigation of electronic structures and transition properties of the diatomic lithium arsenide cation

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Abstract In this study, we conduct a comprehensive exploration of the diatomic cation LiAs + , a species that has not yet been explored experimentally or computationally. Utilizing high-level ab initio calculations, we characterize the structural, electronic, and spectroscopic characteristics of the low-lying Λ–S states, correlating with the five lowest dissociation limits. Employing the icMRCI + Q approach, complemented by extended basis sets, we construct potential energy curves, extract spectroscopic constants, and derive vibrational energy levels. Our research indicates that the spin–orbit coupling effect has a relatively strong impact on the electronic structure of this species, resulting in the emergence of spin-forbidden transitions that are anticipated to be observable in spectroscopic detections. Additionally, we assess transition properties, including Einstein coefficients and radiative lifetimes, of interested transitions for the cation. Benchmark calculations conducted on neutral LiAs validate our theoretical framework, which further verifies the accuracy of our predictions for the cation. The simulated single photo-ionization process, represented as LiAs → LiAs + +e, serves as a guidance for spectroscopic detection. These results could illuminate future experimental or theoretical investigations of the diatomic LiAs + molecule.

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