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: https://dx.doi.org/10.21741/9781945291197-27
The article was published as article 27 of the book Dielectric Materials and Applications
References
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