Investigation of the FrH+ Alkali Hydride Cation: Analysis of Potential Energies, Dipole Functions, and Radiative Lifetimes

Year 2025, Volume: 9 Issue: 3, 79 - 88

Chedli Ghanmi , Hamid Berriche

Abstract

This paper presents an extensive ab-initio investigation of the structural and spectroscopic properties of the FrH+ alkali hydride cation, utilizing non-empirical pseudo-potentials for Fr+ core. We determine the potential energy curves for 19 electronic states with symmetries of 2+, 2, and 2, which exhibit dissociation up to Fr (8p) + H+ and Fr+ + H (3d). We identify and interpret avoided crossings between higher 2+ and 2 states. Additionally, we calculate the spectroscopic parameters, transition dipole functions, and vibrational energies associated with 1-32+ states. Using accurate potential energies of X2+ and 22+ states, along with transition dipole functions between these states, we evaluate the radiative lifetimes for the vibrational states confined within the 22+ state. As far as we are aware, no experimental or theoretical data concerning this system have been published to date. Therefore, we discuss and compare our findings with those of analogous systems. Consequently, this study presents the first theoretical results for the alkali hydride cation FrH+.

Keywords

"Potential Energy", "Spectroscopic Properties", "Transition Dipole Functions", "Radiative Lifetimes"

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