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Computational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes

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cris.lastimport.scopus2024-02-12T19:33:15Z
dc.abstract.enAb 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.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorCukras, Janusz
dc.contributor.authorSkóra, Grzegorz
dc.contributor.authorLundell, Jan
dc.contributor.authorJankowska, Joanna
dc.date.accessioned2024-01-24T19:52:45Z
dc.date.available2024-01-24T19:52:45Z
dc.date.copyright2018-09-19
dc.date.issued2018
dc.description.accesstimeAT_PUBLICATION
dc.description.financeNie dotyczy
dc.description.number3
dc.description.versionFINAL_PUBLISHED
dc.description.volume6
dc.identifier.doi10.3390/INORGANICS6030100
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/103480
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofInorganics
dc.relation.pagesart.no. 100
dc.rightsCC-BY
dc.sciencecloudnosend
dc.subject.enab initio
dc.subject.enSAPT
dc.subject.eninteraction
dc.subject.encomplex
dc.subject.ennoble gas
dc.subject.ennon-covalent
dc.subject.enhydrogen bond
dc.titleComputational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes
dc.typeJournalArticle
dspace.entity.typePublication