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A comparative Investigation of Structure and Bonding in Mo and W [TeM 6 O 24 ] 6- and [PM 12 O 40 ] 3- Heteropolyanions

Bridgeman, Adam; Cavigliasso, German

Description

The structure and bonding in [TeM6O24]6- (Anderson) and [PM12O40]3- (α-Keggin) heteropolyanions have been investigated by density-functional methods. Various molecular-orbital and population approaches have been employed in the analysis of the structural

dc.contributor.authorBridgeman, Adam
dc.contributor.authorCavigliasso, German
dc.date.accessioned2015-12-10T22:51:11Z
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/1885/58935
dc.description.abstractThe structure and bonding in [TeM6O24]6- (Anderson) and [PM12O40]3- (α-Keggin) heteropolyanions have been investigated by density-functional methods. Various molecular-orbital and population approaches have been employed in the analysis of the structural
dc.publisherAmerican Chemical Society
dc.sourceJournal of Physical Chemistry A
dc.subjectKeywords: Approximation theory; Chemical bonds; Decomposition; Electronic properties; Molecular structure; Molybdenum; Optimization; Probability density function; Tungsten; Fragment decomposition; Heteropolyanions; Keggin anion; Local density approximation; Molecul
dc.titleA comparative Investigation of Structure and Bonding in Mo and W [TeM 6 O 24 ] 6- and [PM 12 O 40 ] 3- Heteropolyanions
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume107
dc.date.issued2003
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationu4217927xPUB465
local.type.statusPublished Version
local.contributor.affiliationBridgeman, Adam, University of Hull
local.contributor.affiliationCavigliasso, German, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.startpage6613
local.bibliographicCitation.lastpage6621
local.identifier.doi10.1021/jp0353441
dc.date.updated2015-12-10T07:23:46Z
local.identifier.scopusID2-s2.0-0042697524
CollectionsANU Research Publications

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