Theoretical calculation of the electronic states with spin–orbit effects of the molecule LiCs

Abstract

The potential energy curves of the molecule LiCs have been calculated for the 55 low-lying electronic states in the Ω-representation. Using an ab initio method the calculation is based on a nonempirical pseudo-potential in the interval 3.0ao≤ R ≤ 40.0ao of the internuclear distance. The spin–orbit effects have been taken into account through a semi-empirical spin–orbit pseudo-potential added to the electrostatic Hamiltonian with Gaussian basis sets for both atoms. The spectroscopic constants have been calculated for 39 states and the components of the spin–orbit splitting have been identified for the states (2, 5)3Π and (1)3Δ. The comparison of the present results with those available in literature shows good agreement, while the other results, to the best of our knowledge, are given here for the first time.

Ultracold Molecules Formed by Photoassociation: Heteronuclear Dimers, Inelastic Collisions, and Interactions with Ultrashort Laser Pulses

“…At long range the isoconfigurational spin–orbit coupling with the b 3 Π state dominates, while at short range a small but important admixture of c 3 Σ + provides the necessary coupling to the triplet scattering wave function in the photoassociation step. The importance of this coupling was confirmed in a recent ab initio calculation modeling the spin–orbit interaction in a more detailed way …”

“…The importance of this coupling was confirmed in a recent ab initio calculation modeling the spin−orbit interaction in a more detailed way. 92 The same coupling of 3 Σ + , 1 Π, and 3 Π to a total Ω = 1 was essential in RbCs for the transfer of molecules from a 3 Σ + to the vibrational ground state of X 1 Σ + after photoassociation 3 and in KRb for the transfer of magneto-associated molecules into the absolute ground state. 10,93 Coupling of the B 1 Π state in NaCs to form a 0 + state facilitates formation of vibrational ground state molecules after a single step of photoassociation.…”

Theoretical Study of the LiCs Molecule: Adiabatic and Diabatic Potential Energy and Dipole Moment

“…Korek et al have made an ab initio calculation for the LiCs molecule, where they determined the potential energy curves for 7, 5, and 2 states of, respectively, 1,3 Σ + , 1,3 Π, and 1,3 Δ symmetries. Recently, the lowest 55 states of the Ω-representation (including the spin−orbit effect) of the LiCs molecule have been investigated by Elkork et al The LiCs molecule was also treated by many authors such as Gonzalez-Ferez et al, who investigated the effect of strong electric fields on the rovibrational dynamics of LiCs in its 1 Σ + electronic ground state. Aymar and Dulieu performed an extensive ab initio study on mixed alkali pairs in order to determine accurate potential energy and permanent dipole moments of the lowest 1,3 Σ + states using extended basis sets.…”