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On the local representation of the electronic momentum operator in atomic systems
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10.1063/1.2953698
/content/aip/journal/jcp/129/2/10.1063/1.2953698
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/2/10.1063/1.2953698

Figures

Image of FIG. 1.
FIG. 1.

Radial distribution function and local momentum for H and He at numerical Hartree–Fock level.

Image of FIG. 2.
FIG. 2.

Ionization potential as derived from local theory , Koopmans’ theorem , and experiment .

Image of FIG. 3.
FIG. 3.

Local electron momentum (logarithmic scale) vs the radial distribution function (linear scale) for the initial and final elements of the fifth row of the Periodic Table (Ref. 28).

Image of FIG. 4.
FIG. 4.

The shell structure of the calcium atom as given by the local momentum. The shells are denoted by capital letters and the corresponding number of electrons are given below the electronic population curve, (in gray). The inflection points that separate each shell are given by the circles.

Image of FIG. 5.
FIG. 5.

Local electron momentum for closed shells.

Tables

Generic image for table
Table I.

Valence local kinetic energies and the ionization energies from Koopmans’ theorem, , and experimental ionization energies (Ref. 46).

Generic image for table
Table II.

Shell radii and electron populations at the HF level as given by the inflection points of the local momentum, as given by Eq. (9) (first row), from the local minima in ELF (second row; Ref. 53) and KSKE density by Navarrete-Lopez et al. (third row; Ref. 54), and by Schmider and Becke (fourth row; Ref. 55). is the electron density enclosed at a distance of 10 a.u.

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/content/aip/journal/jcp/129/2/10.1063/1.2953698
2008-07-10
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the local representation of the electronic momentum operator in atomic systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/2/10.1063/1.2953698
10.1063/1.2953698
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