Abstract
The potential energy curves (PECs) and transition dipole moments of four electronic states of the CaI molecule are obtained by the multireference configuration interaction method and the atomic natural orbital-relativistic core-correlated basis sets. Davidson correction, relativistic effect, and spin–orbit coupling splitting are also included. The rotational and vibrational energy levels of each electronic state are determined by solving the Schrödinger equation of nuclear motion using the obtained PECs. The spectroscopic parameters are fitted from the obtained energy levels by using the Dunham expression. The Franck–Condon factors, radiative lifetimes, and radiative widths between the ground electronic state X2Σ+ and A2Π1/2/2Π3/2/B2Σ+ states are calculated. Finally, the optical scheme for laser cooling is proposed based on the obtained spectroscopic properties. Results demonstrate that the CaI molecule could be a promising candidate for laser cooling.
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