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Computational Analysis of Mo and W Oxoanions through Bond Order and Bonding Energy Approaches

Bridgeman, Adam; Cavigliasso, German

Description

A detailed bonding analysis of Mo and W [MO4]2-, [M2O7]2-, and [M6O19]2- anions has been carried out. The nature of the metal-oxygen interactions and the bonding properties of oxygen sites have been explored by combining population analysis, including bond and valency indexes, with information based on the composition of molecular orbitals and the calculation of bonding energetics. Particular attention has been focused on the effects of basis sets and functional on the correlations between the...[Show more]

dc.contributor.authorBridgeman, Adam
dc.contributor.authorCavigliasso, German
dc.date.accessioned2015-12-10T22:51:09Z
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/1885/58917
dc.description.abstractA detailed bonding analysis of Mo and W [MO4]2-, [M2O7]2-, and [M6O19]2- anions has been carried out. The nature of the metal-oxygen interactions and the bonding properties of oxygen sites have been explored by combining population analysis, including bond and valency indexes, with information based on the composition of molecular orbitals and the calculation of bonding energetics. Particular attention has been focused on the effects of basis sets and functional on the correlations between the various approaches. The results obtained from population analysis have been found to be qualitatively consistent with those provided by bonding-energy approaches for basis sets of triple-ζ quality and all functionals tested. Use of smaller basis sets has had only a relatively minor effect on the bonding-energy results but has led to some significant discrepancies in the population analysis.
dc.publisherAmerican Chemical Society
dc.sourceJournal of Physical Chemistry A
dc.subjectKeywords: Binding energy; Chemical bonds; Composition; Computational methods; Correlation methods; Molybdenum; Negative ions; Set theory; Atomic charges; Molecular structure
dc.titleComputational Analysis of Mo and W Oxoanions through Bond Order and Bonding Energy Approaches
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume107
dc.date.issued2003
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationu4217927xPUB464
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.issue22
local.bibliographicCitation.startpage4568
local.bibliographicCitation.lastpage4577
local.identifier.doi10.1021/jp034078o
dc.date.updated2015-12-10T07:23:29Z
local.identifier.scopusID2-s2.0-0038172270
CollectionsANU Research Publications

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