Distribution of r.p in Atomic Systems (2010)

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Type of Content
Journal ArticlePublisher
American Chemical Society (ACS)ISSN
1089-56391520-5215
Language
engCollections
- Science: Journal Articles [1192]
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.
Citation
Bernard YA, Crittenden DL, Gill PMW (2010). Distribution of r.p in Atomic Systems. Journal of Physical Chemistry A. 114(44). 11984-11991.This citation is automatically generated and may be unreliable. Use as a guide only.
Keywords
position-momentum dot product; posmom; hyperbolic autocorrelation; orbital posmom densityANZSRC Fields of Research
34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistry34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry
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