Cultural advice

The Australian National University acknowledges, celebrates and pays our respects to the Ngunnawal and Ngambri people of the Canberra region and to all First Nations Australians on whose traditional lands we meet and work, and whose cultures are among the oldest continuing cultures in human history.

Aboriginal and Torres Strait Islander peoples are advised that ANU Library collections may include images, names, voices, and other representations of deceased persons.

Material in the collection may contain terms, language or views that reflect the period in which the item was created and may be considered inappropriate today.

The nature of electron correlation in a dissociating bond

Simple item page
dc.contributor.authorHollett, Joshua W.
dc.contributor.authorMcKemmish, Laura K.
dc.contributor.authorGill, Peter M. W.
dc.date.accessioned2015-12-18T00:37:57Z
dc.date.available2015-12-18T00:37:57Z
dc.date.issued2011-06-10
dc.date.updated2016-02-24T12:14:19Z
dc.description.abstractWe have constructed the unrestricted Hartree-Fock (UHF), restricted Hartree-Fock (RHF), and full configuration interaction (FCI) position and momentum intracules and holes for H···H at bond lengths R from 1 to 10 bohrs. We trace the recently discovered inversion of the UHF position hole at intermediate R to over-localization of the spin-orbitals, and support this by a correlation energy component analysis. The RHF and UHF momentum holes are found to be more complicated; however their features are explained through decomposition of electron correlation effects. The UHF momentum hole is also found to invert and exhibits interesting behavior at large R. The RHF (but not UHF) and FCI momentum intracules exhibit Young-type interference patterns related to recent double photoionization experiments. Our analyses yield the most comprehensive picture to date of the behavior of the electrons during homolytic bond fission.
dc.description.sponsorshipJ. W. H. thanks the Natural Sciences and Engineering Research Council (NSERC) of Canada for funding. L.K.M. thanks the RSC for a Summer Research Scholarship. P.M.W.G. thanks the NCI National Facility for a generous grant of supercomputer time and the Australian Research Council (Grant Nos. DP0984806 and DP1094170).en_AU
dc.identifier.issn0021-9606en_AU
dc.identifier.urihttp://hdl.handle.net/1885/95097
dc.publisherAmerican Institute of Physics (AIP)
dc.relationhttp://purl.org/au-research/grants/arc/DP0984806
dc.relationhttp://purl.org/au-research/grants/arc/DP1094170
dc.rightshttp://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 18/12/15). Copyright 2011 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.3599937
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Correlation energy; Dissociating bonds; Double photoionization; Electron correlation effect; Full configuration interaction; Homolytic bonds; Restricted Hartree-fock; Spin-orbitals; Unrestricted Hartree-Fock; Young-type interference pattern; Electron corr
dc.titleThe nature of electron correlation in a dissociating bond
dc.typeJournal article
local.bibliographicCitation.issue22en_AU
local.bibliographicCitation.startpage224103en_AU
local.contributor.affiliationHollett, Joshua, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National Universityen_AU
local.contributor.affiliationMcKemmish, Laura, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National Universityen_AU
local.contributor.affiliationGill, Peter, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National Universityen_AU
local.contributor.authoruidu4776629en_AU
local.description.notesImported from ARIESen_AU
local.identifier.absfor030701en_AU
local.identifier.absseo970102en_AU
local.identifier.absseo970103en_AU
local.identifier.ariespublicationu9911292xPUB225en_AU
local.identifier.citationvolume134en_AU
local.identifier.doi10.1063/1.3599937en_AU
local.identifier.essn1089-7690en_AU
local.identifier.scopusID2-s2.0-79959409810
local.identifier.thomsonID000291660200003
local.publisher.urlhttps://www.aip.org/en_AU
local.type.statusPublished Versionen_AU

Downloads

Original bundle

Now showing 1 - 1 of 1
Thumbnail Image
Name:
01_Hollett_The_nature_of_electron_2011.pdf
Size:
441.25 KB
Format:
Adobe Portable Document Format
Description:
Download

License bundle

Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
884 B
Format:
Item-specific license agreed upon to submission
Description:
Download

Collections

ANU Research Publications

DSpace software copyright © 2002-2026 LYRASIS