Distribution of r.p in Atomic Systems

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dc.contributor.authorBernard YA
dc.contributor.authorGill PMW
dc.contributor.authorCrittenden, Deborah
dc.date.accessioned2023-03-22T01:14:02Z
dc.date.available2023-03-22T01:14:02Z
dc.date.issued2010en
dc.date.updated2023-02-13T02:37:39Z
dc.description.abstractWe present formulas for computing the probability distribution of the posmom s = r • p in atoms, when the electronic wave function is expanded in a single particle Gaussian basis. We study the posmom density, S(s), for the electrons in the ground states of 36 lightest atoms (H-Kr) and construct an empirical model for the contribution of each atomic orbital to the total S(s). The posmom density provides unique insight into types of trajectories electrons may follow, complementing existing spectroscopic techniques that provide information about where electrons are (X-ray crystallography) or where they go (Compton spectroscopy). These, a priori, predictions of the quantum mechanically observable posmom density provide an challenging target for future experimental work. © 2010 American Chemical Society.en
dc.identifier.citationBernard YA, Crittenden DL, Gill PMW (2010). Distribution of r.p in Atomic Systems. Journal of Physical Chemistry A. 114(44). 11984-11991.en
dc.identifier.doihttp://doi.org/10.1021/jp107658a
dc.identifier.issn1089-5639
dc.identifier.issn1520-5215
dc.identifier.urihttps://hdl.handle.net/10092/105263
dc.languageeng
dc.language.isoenen
dc.publisherAmerican Chemical Society (ACS)en
dc.rightsAll rights reserved unless otherwise stateden
dc.rights.urihttp://hdl.handle.net/10092/17651en
dc.subjectposition-momentum dot producten
dc.subjectposmomen
dc.subjecthyperbolic autocorrelationen
dc.subjectorbital posmom densityen
dc.subject.anzsrc0202 Atomic, Molecular, Nuclear, Particle and Plasma Physicsen
dc.subject.anzsrc0306 Physical Chemistry (incl. Structural)en
dc.subject.anzsrc0307 Theoretical and Computational Chemistryen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistryen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistryen
dc.titleDistribution of r.p in Atomic Systemsen
dc.typeJournal Articleen
uc.collegeFaculty of Science
uc.departmentSchool of Physical & Chemical Sciences
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