Abstract
Zinc selenide is a compound that has many applications in optoelectrical systems. An understanding of its properties as an individual molecule can be of great help for its use at the nanoscale. Correspondingly, twenty two lowest electronic states of ZnSe have been studied in the 2s+1Λ± representation in this paper. The potential energy curves, the harmonic frequency ɷe, the electronic energy Te, the static dipole moment and the internuclear distance re have been investigated. These calculations have been performed by using the multi-reference configuration interaction (MRCI+Q) method with Davidson correction. A very good agreement is obtained by comparing the present results with those available in literature. New electronic states have studied in the present work for the first time.
Highlights
Zinc is one of the essential elements for humans by its effects as cofactor for a very large number of enzymes, zinc-finger proteins and matrix metalloproteinases
By using an ab initio calculation, we investigate in the present work the low-lying electronic states of ZnSe molecule
One can notice that some avoided crossings have been obtained between the potential energy curves (2)1Σ+/(3)1Σ+, (1)1Π/(2)1Π, (2)1Π/(3)1Π, (3)1Π/(4)1Π, (2)3Π/(3)3Π and (4)3Π/(5)3Π
Summary
Zinc is one of the essential elements for humans by its effects as cofactor for a very large number of enzymes, zinc-finger proteins and matrix metalloproteinases. From a stoichiometric ratio of Zn and Se powder, ZnSe molecule can be obtained by microwave irradiation technique (2.8 GHz). These compounds are very promising in optoelectronic applications, i.e in the domains of infrared optics and electro-optic, lenses, laser diodes and electric diodes, beam expanders, semiconductors, and solar cells (Wu, Qiu, Cai, Xu, Chen, & Cryst 2002), and (Porento, & Hirva 2002). The study of the structure and the electronic properties of these compounds at a small scale are needed to understand the applications of these materials. Theoretical investigations of the electronic structure of ZnSe are valuable in order to understand their experimentally observed properties. In the present work and in order to get further insight into various properties of ZnSe molecule, we extend our investigation to their highly excited electronic states with a rovibrational calculation using the canonical function approach
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