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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
Subject(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_
Issue Date:6/21/2017
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/96962
DOI:10.15278/isms.2017.WI02
Date Available in IDEALS:2017-07-27


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