Distribution of r.p in Atomic Systems

Type of content
Journal Article
Thesis discipline
Degree name
American Chemical Society (ACS)
Journal Title
Journal ISSN
Volume Title
Bernard YA
Gill PMW
Crittenden, Deborah

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.

Bernard YA, Crittenden DL, Gill PMW (2010). Distribution of r.p in Atomic Systems. Journal of Physical Chemistry A. 114(44). 11984-11991.
position-momentum dot product, posmom, hyperbolic autocorrelation, orbital posmom density
Ngā upoko tukutuku/Māori subject headings
ANZSRC fields of research
0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics
0306 Physical Chemistry (incl. Structural)
0307 Theoretical and Computational Chemistry
Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistry
Fields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry
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