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 we, the internuclear distance Re, the dipole moment, and the electronic energy with respect to the ground state Te have been calculated for the considered electronic states. A rovibrational study has been performed with the calculation of the eigenvalue Ev, the rotational constant Bv and the abscissas of the turning points Rmin and Rmax. 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.
Highlights
Alkaline earth monohalides have received, in recent years, considerable attention in addition to their importance in high-temperature chemistry (D’incan et al, 1991; Verges et al, 1993; Kaledin et al, 1999; Childs et al, 1984) and chemiluminescent reactions (Amiot et al 1991; Langhoff et al, 1986; Menzinger et al 1974; Yang et al, 2004; Handy et al, 1989; Dykstra, 1977)
We investigate in the present work the Potential Energy Curves (PECs) for the 15 low-lying electronic states with the high level Multi Reference Configuration Interaction (MRCI) calculation
The potential energy curves for the ground and 14 low-lying excited electronic states of CaCl molecule have been reported at the MRCI level
Summary
Alkaline earth monohalides have received, in recent years, considerable attention in addition to their importance in high-temperature chemistry (D’incan et al, 1991; Verges et al, 1993; Kaledin et al, 1999; Childs et al, 1984) and chemiluminescent reactions (Amiot et al 1991; Langhoff et al, 1986; Menzinger et al 1974; Yang et al, 2004; Handy et al, 1989; Dykstra, 1977). 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 ωe, the internuclear distance Re, the dipole moment, and the electronic energy with respect to the ground state Te have been calculated for the considered electronic states.
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