Electronic Structure and Dipole Moment Calculations of the Electronic States of the Molecule ZnS

Boushra El Rafei ,Ghassan Younes,Mahmoud Korek,Sahar Kontar

doi:10.5539/mas.v12n3p132

Boushra El Rafei , Ghassan Younes + Show 2 more

Open Access

https://doi.org/10.5539/mas.v12n3p132

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Journal: Modern Applied Science	Publication Date: Feb 28, 2018
License type: CC BY 4.0

Affiliation: Beirut Arab University

Abstract

In this study, the low lying electronic states and spectroscopy of diatomic molecule ZnS in addition to its dipole moments have been investigated by performing highly correlated ab initio calculations, the Complete Active Space Self Consistent Field (CASSCF) method with Multi Reference Configuration Interaction (MRCI+Q) for an accurate picture for these states. The proposed study includes information about the potential energy curves of the lowest 12 singlet and 9 triplet electronic states of the molecule ZnS, in the representation 2s+1Λ(+/-). Nine of these states have been studied here for the first time. The harmonic frequency we, the internuclear distance re, the electronic energy with respect to the ground state Te, the rotational constant Be, and the permanent dipole moment μ have been calculated, compared and compiled with the available existing data to illustrate the electronic characteristics. The comparison of these values reveals a very good agreement.

Highlights

The zinc Chalcogenides (ZnS, ZnSe, and ZnTe) are diatomic molecules yield from the combination between a metal of group IIb (Zn, Cd, Hg) with a valence electronic configuration ns2 and a chalcogen (O, S, Se, Te) with a valence electronic configuration n’s2n’p4 (Chamboud 2008)
It is called as configuration mixing method (CM) where it involves first-higher order corrections to the Hartree-Fock wave mas.ccsenet.org
The low-lying singlet, and triplet electronic states of the molecule ZnS are calculated using Complete Active Space Self Consistent Field (CASSCF) procedure followed by a multireference configuration interaction (MRCI+Q with Davidson correction) treatment for the electron correlation

Summary

Introduction

The zinc Chalcogenides (ZnS, ZnSe, and ZnTe) are diatomic molecules yield from the combination between a metal of group IIb (Zn, Cd, Hg) with a valence electronic configuration ns and a chalcogen (O, S, Se, Te) with a valence electronic configuration n’s2n’p4 (Chamboud 2008) These compounds have the wide band gap, the high iconicity (0.77, 0.63, and 0.49 respectively) of chemical bond, the smaller energy of formation of vacancies, and they are very sensitive to any strain (Peterson, Spheler, Singleton, 2007). ZnS is used for infrared optical materials such as optical window or shaped into lenses, pigment which with barium sulfate forms lithopone used for interior paints and a pigment used to change color of reflected or transmitted ray It is commonly used as a source of evaporation and as a semiconductor for electronic and solar applications. They perform a toxicity and harmful impact on aquatic life as disturbing the dissolved oxygen content of the water (Wikipedia)

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