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Exploring the potential energy surface of novel [H, S, Se, Br] species: a high level first principle study.

Exploring the potential energy surface of novel [H, S, Se, Br] species: a high level first principle study.

Authors :
Ramjauny, S.
Alswaidan, I.
Jaufeerally-Safee, N.
Rhyman, L.
Ramasami, P.
Source :
Journal of Molecular Modeling. Aug2017, Vol. 23 Issue 8, p1-9. 9p.
Publication Year :
2017

Abstract

The characterization of the seleno-sulfide-bromo systems and the isomerization process on the [H, S, Se, Br] potential energy surface were investigated using state-of-the-art theoretical methods. The CCSD(T) and the MP2 levels of theory were employed along with the series of correlation consistent basis sets extrapolated to the complete basis set (CBS) limit in the optimization of the geometrical parameters and computation of electronic energies. The relative stability, in kcal mol, at the CCSD(T)/CBS follows the trend: HSSeBr (0) > HSeSBr (9.51) > SSeHBr (24.02) > SeSHBr (25.42). This order was observed in the previous study of the [H, S, Se, Cl] species. The structural parameters and vibrational frequencies of the [H, S, Se, Br] species are reported. This research work should be helpful to experimentalists in order to gain insights into these novel heteroatom molecules. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
16102940
Volume :
23
Issue :
8
Database :
Academic Search Index
Journal :
Journal of Molecular Modeling
Publication Type :
Academic Journal
Accession number :
124726925
Full Text :
https://doi.org/10.1007/s00894-017-3410-0