Ab initio calculations of the ground and excited states of the ZnTe molecule and its ions ZnTe+ and ZnTe−
Ouamerali, Ourida
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https://hdl.handle.net/2142/96962
Description
Title
Ab initio calculations of the ground and excited states of the ZnTe molecule and its ions ZnTe+ and ZnTe−
Author(s)
Ouamerali, Ourida
Contributor(s)
Vicente, Timón
Dekhira, Azeddine
Bensiradj, Nour el Houda
Issue Date
2017-06-21
Keyword(s)
Theory and computation
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_
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