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Influence of the Ligand on the Coupling between the Metal-Based Electrons in Face-Shared [M 2 X 9 ] 3- (M = Mo, W; X = F, Cl, Br, I Systems

Cavigliasso, German; Stranger, Robert

Description

Orbital overlap and spin polarization effects in Mo and W [M 2X9]3- halide and in [M 2X′3X″6]3- mixed-halide systems have been investigated by means of density-functional calculations performed on the S = 0, S = 3, and reference states of these specie

dc.contributor.authorCavigliasso, German
dc.contributor.authorStranger, Robert
dc.date.accessioned2015-12-13T22:36:43Z
dc.date.available2015-12-13T22:36:43Z
dc.identifier.issn0020-1669
dc.identifier.urihttp://hdl.handle.net/1885/76899
dc.description.abstractOrbital overlap and spin polarization effects in Mo and W [M 2X9]3- halide and in [M 2X′3X″6]3- mixed-halide systems have been investigated by means of density-functional calculations performed on the S = 0, S = 3, and reference states of these specie
dc.publisherAmerican Chemical Society
dc.sourceInorganic Chemistry
dc.subjectKeywords: bromine; chlorine; fluoride; halide; iodine; ligand; molybdenum; tungsten; article; binding affinity; binding kinetics; calculation; correlation analysis; electron transport; energy; metal binding; molecular interaction; polarization; structure analysis;
dc.titleInfluence of the Ligand on the Coupling between the Metal-Based Electrons in Face-Shared [M 2 X 9 ] 3- (M = Mo, W; X = F, Cl, Br, I Systems
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume42
dc.date.issued2003
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationMigratedxPub5705
local.type.statusPublished Version
local.contributor.affiliationCavigliasso, German, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationStranger, Robert, College of Physical and Mathematical Sciences, ANU
local.bibliographicCitation.startpage5252
local.bibliographicCitation.lastpage5258
local.identifier.doi10.1021/ic026291p
dc.date.updated2015-12-11T09:33:11Z
local.identifier.scopusID2-s2.0-0042510051
CollectionsANU Research Publications

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