ORIGINAL RESEARCH article
Front. Phys.
Sec. Atomic and Molecular Physics
Volume 13 - 2025 | doi: 10.3389/fphy.2025.1635859
Theoretical study of spin-orbit coupling and laser cooling for HBr Molecule with first-overtone spectral calculations
Provisionally accepted
- 1Beirut Arab University, Beirut, Lebanon
- 2Khalifa University, Abu Dhabi, United Arab Emirates
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The electronic structure of the HBr molecule, taking into consideration the spin-orbit coupling effect, was done using the ab initio CASSCF/MRCI + Q calculations. In the two representations 2S+1 Λ +/-and Ω (±) (with and without spin-orbit coupling effects), the low-lying adiabatic potential energy curves have been calculated along with the static and transition dipole moments. The spectroscopic constants have been investigated and compared with those available in the literature. An advanced study of the Franck-Condon factors for the transitions between the ground and several electronic states shows the candidacy of the molecule HBr for Doppler and Sysphus laser cooling for the transition X 1 0+ -() + Consequently, the radiative lifetime, the branching ratio, the Doppler and recoil temperatures, the slowing distance, and the experimental parameters have been calculated. A laser cooling scheme is presented with four lasers in the deep ultraviolet region. Based on the investigated potential energy curves with the dipole moment curves and by using the DUO and ExoCross programs, the absorption spectra of the P(2) and R( 7) transitions in the first-overtone (v = 0-2) band of HBr molecule have been investigated and compared with reasonable accuracy with those obtained experimentally.
Keywords: ab initio calculation, spin-orbit effect, Dipole moments, Franck-Condon factor, Radiative lifetime, Laser cooling scheme, Absorption Spectra
Received: 27 May 2025; Accepted: 21 Aug 2025.
Copyright: © 2025 Yassine, El Kork, Abu El Kher, Younes and Korek. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence: Nayla El Kork, Khalifa University, Abu Dhabi, United Arab Emirates
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