Theoretical Electronic Structure of the Lowest-Lying Electronic States of the CaCl Molecule

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 ω 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.