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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.

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.