• A. Ananda Jebakumar Lecturer, Department of Chemistry, Govt. Polytechnic College, Melur, Madurai.
  • C. Ravi Samuel Raj Associate Professor, Department of Chemistry, Pope's College, Sawyerpuram, Thoothukudi Dt., Tamilnadu.


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


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 TiO2 is non-linear and atomic size influences the charge density and structural parameters. 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.          


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How to Cite

A. Ananda Jebakumar, & C. Ravi Samuel Raj. (2017). EFFECTIVE CORE POTENTIAL STUDY OF SOME HEAVY METAL COMPOUNDS. International Education and Research Journal (IERJ), 3(6). Retrieved from https://ierj.in/journal/index.php/ierj/article/view/1107