Laser cooling and electronic structure studies of BaI molecule

Ali Mostafa, Nayla El-Kork, Israa Zeid, Mahmoud Korek

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Literature shows a lack of laser cooling studies of Barium Monohalide (BaI) diatomic molecules. In this work, we present a series of calculations using the ab initio complete active space self-consistent field (CASSCF)/MRCI approach with Davidson correction to fill out this gap. The adiabatic potential energy curves, the static dipole moment curves, and the spectroscopic parameters have been investigated for the bound low-lying electronic states. The ro-vibrational constants Ev, Bv, Dv, and the turning points Rmin and Rmax were also examined for the surveyed electronic states. The calculation of the transition dipole moment curves for the X2Σ+- (1)2Π transition, the Franck-Condon factor, the radiative lifetime, the branching ratio, the laser cooling scheme, and the buffer gas study prove that the molecule BaI is a good candidate for a Doppler laser cooling experiment.

Original languageBritish English
Article number113717
JournalComputational and Theoretical Chemistry
StatePublished - Jun 2022


  • Ab initio calculation
  • Dipole moments
  • Electronic structure
  • Franck-Condon factor
  • Laser cooling
  • Potential energy curves
  • Rovibrational calculation
  • Spectroscopic constants


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