Abstract

Sixteen doublet and nine quartet potential energy curves of the low-lying electronic states, in the ^2s+1L^(±) representation of the molecule CaBr, have been investigated via the Multireference Con?guration Interaction method (MRCI) and second-order Multireference Perturbation Theory (RPST2). The harmonic vibrational frequency w_e, the internuclear distance at equilibrium R_e, the rotational constant B_e, the electronic energy with respect to the minimum ground state energy T_e, and the permanent dipole moment at the internuclear distance at equilibrium m have been calculated. By using the canonical functions approach, the eigenvalues E_v, the rotational constant B_v and the abscissas of the turning points R_min and R_max have been calculated for the studied electronic states. By comparing the values of the investigated data to the theoretical and experimental results available in the literature shows a good agreement. For the first time 15 new electronic states have been studied theoretically in the present work.

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