We investigate an orderly study of the adiabatic potential energy curves for 29 and 30 low-lying 2s+1Λ+/− electronic states of the molecules MgLi and MgNa, respectively. The calculation has been done by using the complete active space self-consistent field followed by multi-reference configuration interaction with Davidson correction. For the investigated electronic states, the static and transition dipole moment curves are calculated along with the Einstein coefficients, the emission oscillator strength, the spontaneous radiative lifetime, the line strength, the classical radiative decay rate of the single-electron oscillator, the spectroscopic constants (Te, ωe, ωexe, Be, Re), and the equilibrium dissociation energy De. By means of the canonical functions approach, the ro-vibrational constants Ev, Bv, Dv, and the abscissas of the turning points, Rmin and Rmax, have been calculated for the considered electronic states up to the vibrational level v = 79. The Franck–Condon factors have been calculated and plotted for the transition between the low-lying electronic states of the two considered molecules. A good agreement is revealed between our calculated values and those available in the literature. Fifty new electronic states are investigated in the present work for the first time.

By using the multireference configuration interaction method followed by Davidson correction, the electronic structure of the molecule CaI has been investigated. The potential energy curves, the permanent and transition dipole moment curves, and the spectroscopic parameters of 18 electronic states are investigated for these states along with 111 vibrational levels of the four lowest electronic states. The Franck–Condon factors and the radiative lifetime are calculated for the X²Σ⁺- (1)²Π transition. For this transition, the vibrational branching ratio, the slowing distance L, and the number of cycles (N) for photon absorption/emission are calculated along with the Doppler and the recoil temperatures. A pre-cooling temperature in a helium buffer gas is studied and a laser cooling scheme is presented. The calculation of these different experimental parameters is crucial to exploring the optimal conditions under which the laser cooling experiment of CaI molecule will be performed.

For the transition-metal lithides ScLi and ScLi±, the adiabatic potential energy and the static and transition dipole moment curves of the low-lying electronic states in the representation 2s+1Ʌ(+/-) have been investigated. The spectroscopic constants, the electronic transition energy with respect to the ground state Te, the internuclear distance Re, the harmonic frequency ωe, the rotational constant Be, the permanent dipole moment µe, and the dissociation energies De have been computed for the bound and excited states. Using the canonical function approach, these calculations have been followed by a rovibrational calculation from which the rovibrational constants Ev, Bv, Dv, and the abscissas of the turning points Rmin and Rmax for the investigated bound states are calculated. A feasibility study of laser cooling of the ScLi and its ions ScLi± has been done. New 62 electronic states have been investigated in the present work for the first time. No useful cooling scheme was found for those molecules.