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.
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
The article was published as article 27 of the book Dielectric Materials and Applications
 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
 A. Touimi Benjelloun, A. Daoudi, and H. Chermette, J. Chem. Phys. 121, 15 (2004).
 A. Touimi Benjelloun, A. Daoudi, and H. Chermette, J. Mol. Phys, 103, 2-3, (2005). http://dx.doi.org/10.1080/00268970512331317282
 B. C. Shepler and K. A. Peterson, J. Phys. Chem. A 107, 1783 (2003). http://dx.doi.org/10.1021/jp027512f
 C. Cressiot , M.Guitou , A. Mitrushchenkov Molecular Physics, Vol. 105, No. 9, 10 May 1207–1216 (2007).
- Pople, J. A; Head-Gordon M.; and Raghavachari, K. J. Chem. Phys. 87, 5968 (1987). http://dx.doi.org/10.1063/1.453520
 – Pople, G. Berthier , J. A and Nesbet, R. K. J. Chem. Phys, 22, 571 (1954)
 Nikolai S. Mosyagin, Anatoly V. Titov GRECP/RCC, St.-Petersburg district 188300, Russia (9 juin 2001).