Compact expressions for spherically-averaged position and momentum densities

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dc.contributor.authorBernard YA
dc.contributor.authorCrittenden, Deborah
dc.date.accessioned2023-03-22T23:13:53Z
dc.date.available2023-03-22T23:13:53Z
dc.date.issued2009en
dc.date.updated2023-02-13T02:30:03Z
dc.description.abstractCompact expressions for spherically averaged position and momentum density integrals are given in terms of spherical Bessel functions (jn) and modified spherical Bessel functions (in), respectively. All integrals required for ab initio calculations involving s, p, d, and f -type Gaussian functions are tabulated, highlighting a neat isomorphism between position and momentum space formulae. Spherically averaged position and momentum densities are calculated for a set of molecules comprising the ten-electron isoelectronic series (Ne- CH4) and the eighteen-electron series (Ar- SiH 4, F2 - C2 H6). © 2009 American Institute of Physics.en
dc.identifier.citationCrittenden DL, Bernard YA (2009). Compact expressions for spherically-averaged position and momentum densities. Journal of Chemical Physics. 131(5). 7pp-.en
dc.identifier.doihttp://doi.org/10.1063/1.3204011
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.urihttps://hdl.handle.net/10092/105278
dc.languageeng
dc.language.isoenen
dc.publisherAIP Publishingen
dc.rightsAll rights reserved unless otherwise stateden
dc.rights.urihttp://hdl.handle.net/10092/17651en
dc.subjectab initio calculationsen
dc.subjectargonen
dc.subjectBessel functionsen
dc.subjectfluorineen
dc.subjectGaussian processesen
dc.subjectisoelectronic seriesen
dc.subjectmolecular configurationsen
dc.subjectneonen
dc.subjectorganic compoundsen
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.titleCompact expressions for spherically-averaged position and momentum densitiesen
dc.typeJournal Articleen
uc.collegeFaculty of Science
uc.departmentSchool of Physical & Chemical Sciences
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