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Computation and interpretation of molecular Omega intracules

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dc.contributor.authorCrittenden, Deborah L.
dc.contributor.authorGill, Peter M. W.
dc.date.accessioned2015-11-29T22:36:35Z
dc.date.available2015-11-29T22:36:35Z
dc.date.issued2007-07-02
dc.date.updated2015-12-08T07:38:20Z
dc.description.abstractThe Omega intracule is a three-dimensional function that describes the relative positions, momenta, and directions of motion of pairs of electrons in a system. In this paper, we describe the computation of the Omega intracule for a molecular system whose electronic wave function is expanded in a Gaussian basis set. This is followed by implementation details and numerical tests. Finally, we use the Omega intracules of a number of small systems to illustrate the power of this function to extract simple physical insights from complicated wave functions.
dc.description.sponsorshipWe thank the ANU and ARC Grant Nos. DP0664466 and DP0771978 for funding.en_AU
dc.identifier.issn0021-9606en_AU
dc.identifier.urihttp://hdl.handle.net/1885/16896
dc.publisherAmerican Institute of Physics (AIP)
dc.relationhttp://purl.org/au-research/grants/arc/DP0664466
dc.relationhttp://purl.org/au-research/grants/arc/DP0771978
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 30/11/15). Copyright 2007 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/10.1063/1.2746028
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Computation theory; Electrons; Numerical methods; Wave functions; Electronic wave function; Molecular system; Molecular structure
dc.titleComputation and interpretation of molecular Omega intracules
dc.typeJournal article
local.bibliographicCitation.issue1en_AU
local.bibliographicCitation.lastpage014101/9
local.bibliographicCitation.startpage014101en_AU
local.contributor.affiliationCrittenden, Deborah, 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.authoruidu4248201en_AU
local.description.notesImported from ARIESen_AU
local.identifier.absfor030701en_AU
local.identifier.ariespublicationu4217927xPUB67en_AU
local.identifier.citationvolume127en_AU
local.identifier.doi10.1063/1.2746028en_AU
local.identifier.scopusID2-s2.0-34547850730
local.publisher.urlhttps://www.aip.org/en_AU
local.type.statusPublished Versionen_AU

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