RELATIVISTIC ELECTRONIC-STRUCTURE OF STAGGERED AND ECLIPSED CONFORMATIONS OF OCTACHLORODIOSMATE(III)

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dc.contributor.authorARRATIA-PEREZ, R
dc.date.accessioned2025-01-23T19:22:33Z
dc.date.available2025-01-23T19:22:33Z
dc.date.issued1991
dc.description.abstractSymmetry-adapted angular momentum basis functions have been generated for the D4d* and D4h* molecular double point groups. These basis functions are used to obtain the relativistic molecular orbitals for the staggered (D4d) and eclipsed (D4h) rotameric geometries of octachlorodiosmate(III) via the self-consistent field Dirac Scattered-Wave (SCF-DSW) method. Double-point-group symmetry arguments and relativistic molecular orbital calculations for the Os2Cl8(2-) ions indicate that the molecular orbitals involving the sigma, pi, delta, and delta* metal-metal bond components remain nondegenerate in both conformations. Spin-orbit interaction splits the pi-bond component of both conformers by about 0.35 eV and removes the orbital degeneracy involving the delta and delta* bond components of the staggered conformer. Double-point-group arguments and the results of DSW calculations on the staggered conformer allow us to reassign the two lowest absorption bands seen in the visible spectrum as being primarily metal-metal based.
dc.fuente.origenWOS
dc.identifier.issn0022-3654
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/99057
dc.identifier.wosidWOS:A1991GG38300027
dc.issue.numero19
dc.language.isoen
dc.pagina.final7244
dc.pagina.inicio7239
dc.revistaJournal of physical chemistry
dc.rightsacceso restringido
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleRELATIVISTIC ELECTRONIC-STRUCTURE OF STAGGERED AND ECLIPSED CONFORMATIONS OF OCTACHLORODIOSMATE(III)
dc.typeartículo
dc.volumen95
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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