Static Dipole Moments and Electronic Structure Calculations of the Low-Lying Electronic States of the Molecule Zinc Selinum ZnSe

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+1 Λ ± representation in this paper. The potential energy curves, the harmonic frequency ω e , the electronic energy T e , the static dipole moment and the internuclear distance r e 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.