Abstract

Salima Boughdiria, Mohamed Dachraouib and Bahoueddine Tangoura*

ZnX (1S+) molecular series (X=0, S, Se, Te and Po) have been investigated at ab-initio SCF and full CI calculation levels. Bond length compare favourably with available experimental data. Charge distribution, dipole moment, molecular orbital diagram and electronic spectrum of these molecules were also determined. Our calculations constitute the first theoretical study of ZnSe, ZnTe and ZnPo molecules.

Zinc-chalcogen compounds

[ View HTML Full Text]