Electronic Structure with Dipole Moment and Rovibrational Calculation of Cadmium Chalcogenide Molecules CdX (X = Se, Te).

Ab initio calculations of 51 electronic states in the representation Λ of CdX (X = Se, Te) molecules have been carried out by using the complete active space self-consistent field and multireference configuration interaction (single and double excitations with the Davidson correction). The potential energy along with the static and transition dipole moment curves for the investigated electronic states of the CdX molecules has been mapped. Consequently, the spectroscopic constants , ω, , and have been computed for the bound states. The spectroscopic dissociation energy , the zero-point energy, and the ionicity are also calculated for the bound electronic states XΠ, (1)Σ, (1)Π, and (1)Σ. Rovibrational calculation is performed for the XΠ, (1)Σ, (1)Π, and (1)Σ states of CdSe together with the XΠ, (1)Σ, and (1)Π states of a CdTe molecule. The Einstein coefficients of spontaneous and induced emissions, and , are computed for the transition between the electronic states (1)Σ and XΠ. In the present work, the values are well-consistent with those available in the literature.