Abstract

The potential energy curves of 10 doublet and 5 quartet low-lying electronic states of CaCl molecule have been investigated by using the Complete Active Space Self Consistent Field (CASSCF) with Multi Reference Configuration Interaction (MRCI) using effective core potential for both atoms. Based on the investigated PECs, the harmonic frequency w_e, the internuclear distance R_e, the dipole moment, and the electronic energy with respect to the ground state T_e have been calculated for the considered electronic states. A rovibrational study has been performed with the calculation of the eigenvalue E_v, the rotational constant B_v and the abscissas of the turning points R_min and R_max. The comparison between the values of the present work and those available in the literature for several electronic states shows a very good agreement. Nine new excited electronic states have been investigated here for the first time.

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