Theoretical investigations, spectroscopy and spin orbit couplings for heavy metal complexes MX (M=Hg, and X=H, O, S)

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N. EZARFI, A. TOUIMI BENJELLOUN, S. SABOR, M.BENZAKOUR, M. MCHARFI, A. DAOUDI

Abstract. Heavy metal oxides and sulphides MX (M=heavy metal and X=O, S) have been widely used in the industry such as catalysts. Recently, because of their involvement in the cycle of atmospheric chemistry, several studies in gas phase are performed [1-5].. Electronic structures, spectroscopic properties as well as ionization energies for these species are often inaccessible. The main subject of the present work is reportin g dipole moments (μ), harmonic frequencies (ωe), equilibrium distances (Re) as well as single ionization energies (IE1) for low-lying electronic states of MX (M=Hg and X=H,S, O). These calculations were done using CCSD(T) [6-7] levels of theory with a large basis sets. The scalar relativistic effects have been accurately included by making use of relativistic effective potentials.

Keywords
Mercury Oxide, Mercury Sulphide, CCSD (T), Spectroscopic Properties

Published online 12/10/2016, 2 pages
Copyright © 2016 by the author(s)
Published under license by Materials Research Forum LLC., Millersville PA, USA
Citation: N. EZARFI, A. TOUIMI BENJELLOUN, S. SABOR, M.BENZAKOUR, M. MCHARFI, A. DAOUDI, ‘Theoretical investigations, spectroscopy and spin orbit couplings for heavy metal complexes MX (M=Hg, and X=H, O, S)’, Materials Research Proceedings, Vol. 1, pp 108-109, 2016
DOI: http://dx.doi.org/10.21741/9781945291197-27

The article was published as article 27 of the book Dielectric Materials and Applications

References
[1] S. Sabor, A. Touimi Benjelloun, M. Mogren Al Mogren and M. Hochlaf, Phys. Chem. Chem. Phys. 16, 21356 (2014). http://dx.doi.org/10.1039/C4CP03136A
[2] A. Touimi Benjelloun, A. Daoudi, and H. Chermette, J. Chem. Phys. 121, 15 (2004).
[3] A. Touimi Benjelloun, A. Daoudi, and H. Chermette, J. Mol. Phys, 103, 2-3, (2005). http://dx.doi.org/10.1080/00268970512331317282
[4] B. C. Shepler and K. A. Peterson, J. Phys. Chem. A 107, 1783 (2003). http://dx.doi.org/10.1021/jp027512f
[5] C. Cressiot , M.Guitou , A. Mitrushchenkov Molecular Physics, Vol. 105, No. 9, 10 May 1207–1216 (2007).
[6]- Pople, J. A; Head-Gordon M.; and Raghavachari, K. J. Chem. Phys. 87, 5968 (1987). http://dx.doi.org/10.1063/1.453520
[7] – Pople, G. Berthier , J. A and Nesbet, R. K. J. Chem. Phys, 22, 571 (1954)
[8] Nikolai S. Mosyagin, Anatoly V. Titov GRECP/RCC, St.-Petersburg district 188300, Russia (9 juin 2001).