EFFECTIVE CORE POTENTIAL STUDY OF SOME HEAVY METAL COMPOUNDS
Keywords: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.
I. Alloway, B.J. (1995) Heavy Metals in Soils , 2nd ed, Chapman & Hall, UK.
II. Antony, J., Hansen, B., Hemmingsen, L. and Bauer, R. (2000), Journal of Physical Chemitsry A, 104, p. 6047-6055.
III. Aurivillius, K., Carlsson, I.B., Pedersen, C., Hartiala, K., Veige, S. and Diczfalusy, E. (1958), Acta Chemica Scandinavica, 12, p 1297–1304, Retrieved November 17, 2010.
IV. Beinglass, I, Kaufman, L, Hoisier, K and Hoenninger, J. (1980), Medical Physics, 7, p. 370-373.
V. Bradl, H. E. (2005): Sources and origins of heavy metals: Bradl, H. E. (ed.), Heavy Metals in the Environment: Origin, Interaction and Remediation, Elsevier, Amsterdam.
VI. Choudhary, G., Raykar, V., Tiwari, S., Dashora, A. and Ahuja, B.L. (2011), Physica Status Solida B, 248, p. 212-219.
VII. Cremer, D., Kraka, E. and Filatov, M., (2008), Chem Phys Chem, 9, p 2510–2521.
VIII. Dharmadasa, I. M. (2014), Coatings, 4, p.282-307.
IX. Fernando, A., Weerawardene, K.L.M.D, Karimova, N.V. and Aikens, C.M. (2015) Chemical Review, 115, p 6112-6216.
X. Howard S.T. (1994), Journal of Physical Chemistry, 98, p 6110–611.
XI. Ling, L., Fan, M., Wang, B. and Zhang, R. (2015) Energy & Environmental Science, 8, p. 3109-3133.
XII. Moore, C.W., Obrist, D. and Luria, M., (2013), Atmospheric Environment, 69, p 231–239.
XIII. Patel, R.N., Singh, Y.P., Singh, Y. and Butcher, R.J. (2016), Polyhedron, 104, p.114-126.
XIV. Sarkar, B. (2005): Heavy Metals In The Environment, Marcel Decker Inc., NewYork.
XV. Schneider, J., Matsuoka, M., Takeuchi, M., Zhang, J., Horiuchi, Y., Anpo, M. and Bahnemann, D.W. (2014), Chemical Reviews, 114, p. 9919-9986.
XVI. Solís, A.R., and Maron, L. (2014), The Journal of Chemical Physics, 141, p. 094304.
XVII. Soriano, E. and Contelles, J.M. (2006), Computational Mechanisms of Au and Pt Catalyzed Reactions, Springer.
XVIII. Tossell, J.A. (2006): Journal of Physical Chemistry A, 110, p 2571-2578.
XIX. Xu, X. and Truhlar, D.G. (2012) Journal of Chemical Theory and Computation, , 8, p. 80-90.
XX. Young, D. (2004):Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, John Wiley & Sons.
How to Cite
Copyright (c) 2021 International Education and Research Journal (IERJ)
This work is licensed under a Creative Commons Attribution 4.0 International License.