A. Ananda Jeba kumar , C. Ravi Samuel Raj


Computational chemistry gives insight into many chemistry problems. Chemistry of heavy metals is a fascinating one in the field of chemistry. Effective core potential methods are available to model heavy metals. Due to time and space small molecules are modelled to imitate bigger molecules. In this work heavy metal salts like mercury iodide, mercury oxide, cadmium chloride silver nitrate, copper nitrate and titanium dioxide were modelled by DFT/B3LYP/SBKJC in gas phase at 25°C. The resulting electronic and structural parameters are compared with macroscopic properties. It was found that TiO2is non-linear andatomic size influences the charge density and structuralparameters. Dipole moment gave information about the orientation of atoms in the molecule. FMO studies reveal that the ionisation of electron takes place from the non-metals and election affinity depends on the metals.Melting point depends on charge density.


DFT, SBKJC, ECP, d-block, metal compounds, computation.

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