A theoretical electronic structure with a feasibility study of laser cooling of LaNa molecules with a spin orbit effect.

The electronic structure with the spin orbit effect of the molecule LaNa has been studied in the present work using the Multi-Reference Configuration Interaction MRCI calculations including Davidson correction (+Q). Adiabatic potential energy curves (PECs) have been investigated for the lowest low-lying spin free states in the Λ representation and spin orbit states of Ω = 0+/-, 1, 2, 3, and 4 along with their spectroscopic constants Re, Te, ωe, and Be, the dissociation energy De, the dipole moment µe, and the ionic character fionic of the LaNa molecule at the equilibrium bond length. The permanent dipole moment curves (PDMCs) for the investigated states are calculated in addition to the electronic transition dipole moments between the lowest electronic states where the Franck-Condon factor (FCF) has been calculated for the X1Σ+-11Π and for many spin orbit transitions. For these transitions the dipole moments are used in order to determine the Einstein coefficient of spontaneous emission Aν'ν, the radiative lifetime τ and the branching ratio Rν'ν. Employing the canonical function approach, the rovibrational parameters Eν, Bν, Dν, Rmin and Rmax have also been calculated for the lowest vibrational levels of different bound states in both Λ and Ω representations. To the best of our knowledge, the data reported in the present work are presented for the first time in the literature with a discussion on the candidacy of this molecule for laser cooling.

Theoretical study of laser cooling of the TlF+ molecular ion.

The feasibility of the thallium monofluoride TlF+ molecular ion towards laser cooling is brought into focus through an electronic structure study. Ab initio calculations are carried out to investigate the four lowest-lying electronic states, X2Σ+, (1)2Π, (2)2Σ+ and (2)2Π, including the spin-orbit coupling effect by employing the Complete Active Space Self Consistent Field (CASSCF) method at the Multireference Configuration Interaction (MRCI) level of theory while invoking Davidson correction (+Q). Potential energy and permanent dipole moment curves are used to determine the corresponding spectroscopic constants and some other equilibrium parameters. Vibrational parameters of vibrational states and transition dipole moments between possible transitions are computed. The calculated parameters are then used to conduct a theoretical study focusing on the potential possibility of TlF+ ionic molecule to be laser cooled on the (2)2Π1/2(ν')-X2Σ+1/2(ν'') transition based on Di Rosa's criteria. With the results obtained being promising, a laser cooling optical cycling scheme is proposed to illustrate the number of pump lasers needed with the corresponding wavelengths that were found to lie within the ranges covered by a specific scientific laser.

Electronic Structure Calculations with the Spin Orbit Effect of the Low-Lying Electronic States of the YbBr Molecule.

This work presents an electronic structure study employing multireference configuration interaction MRCI calculations with Davidson correction (+Q) of the ytterbium monobromide YbBr molecule. Adiabatic potential energy curves (PECs), dipole moment curves, and spectroscopic constants (such as R e, ωe, B e, D e, T e, and µe) of the low-lying bound electronic states are determined. The ionic character of the YbBr molecule at the equilibrium position is also discussed. With spin-orbit effects, 30 low-lying states in Ω = 1/2, 3/2, 5/2, 7/2 representation are probed. The electronic transition dipole moment is calculated between the investigated states and then used to determine transition coefficients, for example, the Einstein coefficient of spontaneous emission A ij and emission oscillator strength f ij . Vibrational parameters such as E ν, B ν, D ν, R min, and R max of the low vibrational levels of different bound states in both Λ and Ω representations are also calculated. Upon calculating the Franck-Condon factors, they are found to be perfectly diagonal between three couples of low-lying excited states. Vibrational Einstein coefficients and radiative lifetimes are computed as well for the lowest vibrational transitions. Most of the data reported in this work are presented here for the first time in the literature. Very good accordance is obtained in comparison with the previously reported constants by means of experimental methods.