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Please use this identifier to cite or link to this item: https://dspace.ffh.bg.ac.rs/handle/123456789/2293
DC FieldValueLanguage
dc.contributor.authorTerek, Sašaen_US
dc.contributor.authorMilovanović, Milanen_US
dc.date.accessioned2024-07-05T08:22:22Z-
dc.date.available2024-07-05T08:22:22Z-
dc.date.issued2024-04-22-
dc.identifier.issn01928651-
dc.identifier.urihttps://dspace.ffh.bg.ac.rs/handle/123456789/2293-
dc.description.abstractThe spin-orbit coupling corrected absorption spectra of osmium complexes, [Os(bpy) 3$$ {}_3 $$ ] 2+$$ {}^{2+} $$ and [Os(phen) 3$$ {}_3 $$ ] 2+$$ {}^{2+} $$ , were calculated by using ab initio multireference perturbation method (NEVPT2) with relativistic effects taken into account throughout ZORA approximation and corresponding all-electron basis sets. For the same purpose, the time-dependent DFT techniques were used. A very good agreement between NEVPT2 and experimental spectra should be highlighted, especially for the MLCT transitions that occur in visible and near-UV regions ( 16,000-33,000$$ 16,000-33,000 $$ cm -1$$ {}^{-1} $$ ). Moreover, the present study offers description of excited states of titled osmium complexes and their spectra interpretation using molecular orbitals.en_US
dc.language.isoenen_US
dc.relation.ispartofJournal of computational chemistryen_US
dc.subjectNEVPT2en_US
dc.subjectabsorption spectraen_US
dc.subjectbpy phenen_US
dc.subjectmultireferenceen_US
dc.subjectosmium complexesen_US
dc.titleAb initio multireference calculation of electronic spectra of the osmium complexes, [Os(bpy) 3$$ {}_3 $$ ] 2+$$ {}^{2+} $$ and [Os(phen) 3$$ {}_3 $$ ] 2+$$ {}^{2+} $$en_US
dc.typeJournal Articleen_US
dc.identifier.doi10.1002/jcc.27372-
dc.identifier.pmid38647342-
dc.identifier.scopus2-s2.0-85191189944-
dc.identifier.urlhttps://api.elsevier.com/content/abstract/scopus_id/85191189944-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextNo Fulltext-
item.languageiso639-1en-
item.openairetypeJournal Article-
item.cerifentitytypePublications-
item.grantfulltextnone-
crisitem.author.orcid0000-0001-6409-4534-
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University of Belgrade
Faculty of Physical Chemistry
Studentski trg 12-16
11158 Belgrade 118
PAC 105305
SERBIA
University of Belgrade Faculty of Physical Chemistry