CALCULATED PARAMAGNETIC HYPERFINE-STRUCTURE OF THE C2-UPSILON ISOMERS OF AG-3

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dc.contributor.authorBRAVOVASQUEZ, JP
dc.contributor.authorARRATIA-PEREZ, R
dc.date.accessioned2025-01-21T01:35:26Z
dc.date.available2025-01-21T01:35:26Z
dc.date.issued1994
dc.description.abstractDirac spin-restricted molecular orbital (DSW-X alpha) calculations on the two C-2v isomers of the matrix-isolated Ag-3 clusters using the Hedin-Lundqvist-Vosko-MacDonald relativistic local density exchange-cor relation potential are reported. The resulting ground-state cluster dirac wave functions are used through a relativistic first-order perturbation algorithm to model the paramagnetic hyperfine interactions of these bent isomers. The calculated isotropic and anistropic spin populations, and paramagnetic hyperfine interactions of the acute and obtuse isomers are in reasonable agreement with empirical and resolved paramagnetic resonance data of the Ag-3 clusters isolated on the C6D6 and N-2 solid matrices, respectively.
dc.fuente.origenWOS
dc.identifier.issn0022-3654
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/97680
dc.identifier.wosidWOS:A1994NP30100009
dc.issue.numero22
dc.language.isoen
dc.pagina.final5631
dc.pagina.inicio5627
dc.revistaJournal of physical chemistry
dc.rightsacceso restringido
dc.titleCALCULATED PARAMAGNETIC HYPERFINE-STRUCTURE OF THE C2-UPSILON ISOMERS OF AG-3
dc.typeartículo
dc.volumen98
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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