Abstract
The Zinc telluride (ZnTe) system presents appealing optoelectronic properties used in radiology as well as in the detection of terahertz radiation (THz). In this work, we report a theoretical investigation of the ground and excited states of ZnTe and its ions ZnTe+ and ZnTe- using different ab inito methods. The potential energy curves (PEC) are computed using the CASSCF/LANL2DZ and MRCI/LANL2DZ methods. These curves allow inferring the different spectroscopic constants such as the internuclear distance (Re), the harmonic vibration frequency (ωe), the rotation constant (Be) and the dissociation energy (De). Our results indicate that the electronic states of ZnTe and its ions converge to several lower dissociation limits. The existence of unstable and crossings states is due to the presence of rotational and spin–orbit interactions. The results obtained are compared to the existing experimental data and have generally shown a reasonable agreement.
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