Computation of molecular Hartree–Fock Wigner intracules

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dc.contributor.authorBesley, Nicholas A.
dc.contributor.authorO’Neill, Darragh P.
dc.contributor.authorGill, Peter M. W.
dc.date.accessioned2015-11-01T23:30:04Z
dc.date.available2015-11-01T23:30:04Z
dc.date.issued2003-02-01
dc.date.updated2015-12-08T08:39:34Z
dc.description.abstractThe computation of molecular Wigner intracules from Hartree–Fock wave functions using Gaussian basis functions is described. The Wigner intracule is a new type of intracule that contains information about both the relative position and momentum of the electrons. Two methods for evaluating the required integrals are presented. The first approach uses quadrature while the second requires summation of an infinite series.
dc.description.sponsorshipThis research was partly supported by the Engineering and Physical Sciences Research Council through a project studentship (GR/R81121) to D.P.O. and an Advanced Research Fellowship (GR/R77636) to N.A.B.en_AU
dc.identifier.issn0021-9606en_AU
dc.identifier.urihttp://hdl.handle.net/1885/16191
dc.publisherAmerican Institute of Physics (AIP)
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 2/11/15). Copyright 2003 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/10.1063/1.1532311
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Bessel functions; Carrier concentration; Computer simulation; Differential equations; Integral equations; Molecular dynamics; Polynomials; Probability density function; Electronic wave function; Gaussian basis function; Molecular Hartree-Fock Wigner intra
dc.titleComputation of molecular Hartree–Fock Wigner intracules
dc.typeJournal article
local.bibliographicCitation.issue5en_AU
local.bibliographicCitation.lastpage2038
local.bibliographicCitation.startpage2033en_AU
local.contributor.affiliationBesley, Nicholas, University of Nottingham, United Kingdomen_AU
local.contributor.affiliationO'Neill, Darragh P, University of Nottingham, United Kingdomen_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.authoruidu1586534en_AU
local.description.notesImported from ARIESen_AU
local.identifier.absfor030701en_AU
local.identifier.ariespublicationu4005981xPUB91en_AU
local.identifier.citationvolume118en_AU
local.identifier.doi10.1063/1.1532311en_AU
local.identifier.scopusID2-s2.0-0037329551
local.publisher.urlhttps://www.aip.org/en_AU
local.type.statusPublished Versionen_AU

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