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

Abstract

Ab initio calculations of 51 electronic states in the representation 2s+1Λ(±) 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 Re, ωe, Be, and Te have been computed for the bound states. The spectroscopic dissociation energy De, the zero-point energy, and the ionicity are also calculated for the bound electronic states X3Π, (1)1Σ+, (1)1Π, and (1)3Σ+. Rovibrational calculation is performed for the X3Π, (1)1Σ+, (1)1Π, and (1)3Σ+ states of CdSe together with the X3Π, (1)1Σ+, and (1)1Π states of a CdTe molecule. The Einstein coefficients of spontaneous and induced emissions, A21 and B21, are computed for the transition between the electronic states (1)3Σ+ and X3Π. In the present work, the values are well-consistent with those available in the literature.