Distribution of r.p in Atomic Systems
dc.contributor.author | Bernard YA | |
dc.contributor.author | Gill PMW | |
dc.contributor.author | Crittenden, Deborah | |
dc.date.accessioned | 2023-03-22T01:14:02Z | |
dc.date.available | 2023-03-22T01:14:02Z | |
dc.date.issued | 2010 | en |
dc.date.updated | 2023-02-13T02:37:39Z | |
dc.description.abstract | We 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.citation | Bernard 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.doi | http://doi.org/10.1021/jp107658a | |
dc.identifier.issn | 1089-5639 | |
dc.identifier.issn | 1520-5215 | |
dc.identifier.uri | https://hdl.handle.net/10092/105263 | |
dc.language | eng | |
dc.language.iso | en | en |
dc.publisher | American Chemical Society (ACS) | en |
dc.rights | All rights reserved unless otherwise stated | en |
dc.rights.uri | http://hdl.handle.net/10092/17651 | en |
dc.subject | position-momentum dot product | en |
dc.subject | posmom | en |
dc.subject | hyperbolic autocorrelation | en |
dc.subject | orbital posmom density | en |
dc.subject.anzsrc | 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics | en |
dc.subject.anzsrc | 0306 Physical Chemistry (incl. Structural) | en |
dc.subject.anzsrc | 0307 Theoretical and Computational Chemistry | en |
dc.subject.anzsrc | Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistry | en |
dc.subject.anzsrc | Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry | en |
dc.title | Distribution of r.p in Atomic Systems | en |
dc.type | Journal Article | en |
uc.college | Faculty of Science | |
uc.department | School of Physical & Chemical Sciences |
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