An Ab Initio Calculation of the Lowest-Lying Electronic States of the Nahe Molecule


The potential energy curves have been investigated for the lowest 54 electronic states in the 2s+1Λ(+/-) representation of the molecule NaHe via the Multireference Configuration Interaction method (MRCI) and second-order Multireference Perturbation Theory (RPST2-RS2). The harmonic vibrational frequency ωe, the internuclear distance Re, the electronic energy with respect to the ground state Te, and the permanent dipole moment μ have been calculated. The positions of Rmin and Rmax and their minimum and maximum energies Emin and Emax with respect to the dissociation asymptote have been determined for the considered electronic states. The comparison of our investigated values to the theoretical and experimental data available in literature shows a good agreement. Forty three electronic states have been studied theoretically in the present work for the first time.


El Korek M.A.


Kontar S.

Journal/Conference Information

Canadian Journal of Chemistry,