Computation and interpretation of molecular Omega intracules

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dc.contributor.authorGill PMW
dc.contributor.authorCrittenden, Deborah
dc.date.accessioned2023-03-23T01:00:15Z
dc.date.available2023-03-23T01:00:15Z
dc.date.issued2007en
dc.date.updated2023-02-13T02:49:44Z
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. © 2007 American Institute of Physics.en
dc.identifier.citationCrittenden DL, Gill PMW (2007). Computation and interpretation of molecular Omega intracules. Journal of Chemical Physics. 127(1). 14101-.en
dc.identifier.doihttp://doi.org/10.1063/1.2746028
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.urihttps://hdl.handle.net/10092/105284
dc.languageeng
dc.language.isoenen
dc.publisherAIP Publishingen
dc.rightsAll rights reserved unless otherwise stateden
dc.rights.urihttp://hdl.handle.net/10092/17651en
dc.subject.anzsrc02 Physical Sciencesen
dc.subject.anzsrc03 Chemical Sciencesen
dc.subject.anzsrc09 Engineeringen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistryen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistryen
dc.titleComputation and interpretation of molecular Omega intraculesen
dc.typeJournal Articleen
uc.collegeFaculty of Science
uc.departmentSchool of Physical & Chemical Sciences
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