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application/vnd.openxmlformats-officedocument.presentationml.presentation ![]() | Presentation | Microsoft PowerPoint 2007 |
application/pdf ![]() | Abstract |
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 |
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 2018-01-29 |