Computational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes
Cukras, J., Skóra, G., Jankowska, J., & Lundell, J. (2018). Computational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes. Inorganics, 6(3), Article 100. https://doi.org/10.3390/inorganics6030100
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2018Copyright
© 2018 The Authors
Ab initio calculations of the structures, vibrational spectra and supermolecular and
symmetry-adapted perturbation theory (SAPT) interaction energies of the HXeOH and HXeSH
complexes with H2O and H2S molecules are presented. Two minima already reported in the literature
were reproduced and ten new ones were found together with some transition states. All complexes
show blue shift in Xe–H stretching mode upon complexation. The computed spectra suggest that it
should be possible to detect and distinguish the complexes experimentally. The structures where H2O
or H2S is the proton-donor were found to be the most stable for all complex compositions. The SAPT
analysis shows significant differences between the complexes with H2O and H2S indicating much
larger dispersion and exchange contributions in the complexes with H2S.
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