AB INITIO CALCULATIONS OF THE GROUND AND EXCITED STATES OF THE ZNTE MOLECULE AND ITS IONS ZNTE+ AND ZNTE−

Abstract

The ZnTe system exhibits very interesting optoelectronic properties. It is a promising candidate for the development of detectors of Terahertz (THz) radiation, as well as a growing number of applications, particularly in the area of radiology._x000d_ _x000d_ In this work, we report a theoretical study of the ground state and various excited states of ZnTe and its ions ZnTe$^{+}$ and ZnTe$^{-}$. The potential energy curves are calculated using CASSCF method, as implemented in Molpro. These curves serve to determine the different spectroscopic constants such as the internuclear distance (R$_{e}$), the harmonic vibration frequency ($omega$$_{e}$), the rotation constant (B$_{e}$) and the dissociation energy (D$_{e}$). The results obtained are in good agreement with the available experimental data._x000d_