Electronic Structure and Rovibrational Calculation of the Low-Lying Electronic States of the SrF Molecule


The potential energy curves of the low-lying doublet electronic states in the representation 2s+1􁔺(+/-) of the SrF molecule (single and double excitations with Davidson corrections) have been investigated by using the Complete Active Space Self Consistent Field (CASSCF) with Multi Reference Configuration Interaction (MRCI) and Multi Reference Rayleigh Schrödinger Perturbation Theory (RSPT2) methods. The harmonic frequency 􀮩e, 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. The eigenvalues Ev, the rotational constants Bv, and the abscissas of the turning points Rmin and Rmax have been investigated using the canonical functions approach. 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 electronic states have been investigated here for the first time.


El Korek M.A.


Jardali F., Younes G.O.

Journal/Conference Information

Canadian Journal of Physics,