Molecular Structure of Monomeric Cadmium-Dihalides, CdCl2, CdBr2, CdF2, CdI2

Abstract

The geometrical parameters, namely, bond lengths and bond angles of cadmium dihalides were calculated from different levels of computation and experimentally. Several ab initio studies have been carried out. Most of them were assuming linearity for CdCl2. On the other hand, computational studies show that the monomeric cadmium dihalides were assigned linear geometries [1, 2]. In this work we have calculated the equilibrium structure of the Cadmium dihalides using the interionic force model. The computed bond lengths and bond angles are in a good agreement with measured values from electron diffraction (ED) and quantum chemical calculations such as, LDF and QCISD. Supposing linearity of the molecules their 3  bending frequencies were estimated from electron diffraction, except cadmium diiodide molecule that was fitted to 1  mode frequency. We have made use of the simplifying features that have previously been established in similar studies of other ionic compounds which are the transferability of parameters describing the halogen ion [3, 4, 5]. It has been shown that the interionic force model is capable of the molecular structures of cadmium dihalides.

Keywords: Cadmium Dihalides, Interionic Force Model, chloride, fluoride, bromide, iodide

DOI: 10.7176/JSTR/5-8-10