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ACS Omega

Laser Cooling with an Intermediate State and Electronic Structure Studies of the Molecules CaCs and CaNa

Amal Moussa, Nayla El‐Kork, Israa Zeid, Ehab Salem, Mahmoud Korek

Published May 24, 2022• 7 citations
Publisher

Abstract

Abstract The ground and excited electronic states of the diatomic molecules CaCs and CaNa have been investigated by implementing the ab initio CASSCF/(MRCI + Q) calculation. The potential energy curves of the doublet and quartet electronic low energy states in the representation 2s+1Λ(±) have been determined for the two considered molecules, in addition to the spectroscopic constants Te, ωe, Be, Re, and the values of the dipole moment μe and the dissociation energy De. The determination of vibrational constants Ev, Bv, Dv, and the turning points Rmin and Rmax up to the vibrational level v = 100 was possible with the use of the canonical functions schemes. Additionally, the transition and the static dipole moments curves, Einstein coefficients, the spontaneous radiative lifetime, the emission oscillator strength, and the Franck–Condon factors are computed. These calculations showed that the molecule CaCs is a good candidate for Doppler laser cooling with an intermediate state. A “four laser” cooling scheme is presented, along with the values of Doppler limit temperature TD = 55.9 μK and the recoil temperature Tr = 132 nK. These results should provide a good reference for experimental spectroscopic and ultra-cold molecular physics studies.

DOI
10.1021/acsomega.2c01224

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Abstract The ground and excited electronic states of the diatomic molecules CaCs and CaNa have been investigated by implementing the ab initio CASSCF/(MRCI + Q) calculation. The potential energy curves of the doublet and quartet electronic low energy states in the representation 2s+1Λ(±) have been determined for the two considered molecules, in addition to the spectroscopic constants Te, ωe, Be, Re, and the values of the dipole moment μe and the dissociation energy De. The determination of vibrational constants Ev, Bv, Dv, and the turning points Rmin and Rmax up to the vibrational level v = 100 was possible with the use of the canonical functions schemes. Additionally, the transition and the static dipole moments curves, Einstein coefficients, the spontaneous radiative lifetime, the emission oscillator strength, and the Franck–Condon factors are computed. These calculations showed that the molecule CaCs is a good candidate for Doppler laser cooling with an intermediate state. A “four laser” cooling scheme is presented, along with the values of Doppler limit temperature TD = 55.9 μK and the recoil temperature Tr = 132 nK. These results should provide a good reference for experimental spectroscopic and ultra-cold molecular physics studies.
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Abstract This work presents a theoretical study of the laser cooling feasibility of the molecule LuF, in the fine structure level of approximation. An ab-initio complete active space self-consistent field (CASSCF)/MRCI with Davidson correction calculation has been done in the Λ(±) and Ω(±) representations. The corresponding adiabatic potential energy curves and spectroscopic parameters have been investigated for the low-lying electronic states. The calculated values of the internuclear distances of the X3Σ0+ and (1)3Π0+ states show the candidacy of the molecule LuF for direct laser cooling. Since the existence of the intermediate (1)3Δ1 state cannot be ignored, the investigation has been done by taking into consideration the two transitions (1)3Π0+−(1)3Δ1 and (1)3Π0+ −X3Σ0+. The calculation of the Franck–Condon factors, the radiative lifetimes, the total branching ratio, the slowing distance, and the laser cooling scheme study prove that the molecule LuF is a good candidate for Doppler laser cooling.
Abstract Ab initio CASSCF/MRCI + Q calculations have been used to investigate the electronic structure and transition properties of the alkaline earth astatine molecules SrAt and BaAt. The adiabatic potential energy curves have been computed and plotted for the low-lying electronic states in the representations 2S+1Λ+/− and Ω(±) (with and without spin–orbit coupling effect). The spectroscopic and vibrational constants have been deduced for the corresponding bound states. An analysis of the Franck–Condon factors, the Einstein Coefficients, and the branching ratios among different vibrational levels has shown that both SrAt and BaAt molecules are suitable candidates for Doppler and Sysphus laser cooling. Experimental laser cooling schemes and conditions for these two molecules have been proposed. These results may pave the way for new spectroscopic and laser cooling experiments of alkaline earth astatine molecules.
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