Theoretical spin-orbit laser cooling for AlZn molecule.

A spin-orbit coupling electronic structure study of the AlZn molecule is conducted to investigate the molecular properties of the low-lying electronic states and their feasibility toward direct laser cooling. This study uses the complete active-space self-consistent field level of theory, followed by the multireference configuration interaction method with Davidson correction (+Q). The potential energy and dipole moment curves and the spectroscopic constants are computed for the low-lying doublet and quartet electronic states in the 2S+1Λ± and Ω(±) representations.

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 (+). 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 , , , and , the dissociation energy , the dipole moment , and the ionic character 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 XΣ-1Π and for many spin orbit transitions.

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.