A COMPUTATIONAL STUDY OF STABILITY AND TRANSITION DIPOLE MOMENT OF SEVERAL LOW LYING ELECTRONIC STATES OF THE CO MOLECULE

Abstract

The potential energy surface for the X ¹âˆ‘+ , A¹ Ï€, D´¹âˆ‘+, B¹âˆ‘+,E¹Ï€,C¹âˆ‘+ and C´¹âˆ‘+  of CO molecule have been calculated using the multiconfiguration self- consistent field and configuration interaction methods. The calculations have been carried out at 84 internuclear distances from 1.4 to 7 a₀ by the aug-cc-pVQZ basis set, the spectroscopic constants also are found to be in good agreement with the experimental data. Some states also have double potential i.e. the second and third state which correlates to the B ¹âˆ‘⁺ and C ¹âˆ‘⁺ Rydberg states at small internuclear distance (Re). The inner well corresponds to B ¹âˆ‘⁺ and C ¹âˆ‘⁺ while the outer one corresponds to D´¹âˆ‘⁺ and C´¹âˆ‘⁺.