Published August 2002 | Version v1
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Local energy equation for two-electron atoms and relation between kinetic energy and electron densities

  • 1. Abdus Salam International Centre for Theoretical Physics, Trieste (Italy)
  • 2. Oxford University, Oxford (United Kingdom)
  • 3. Department of Physics, University of Antwerp RUCA, Antwerp (Belgium)

Description

In early work, Dawson and March [J. Chem. Phys. 81, 5850 (1984)] proposed a local energy method for treating both Hartree-Fock and correlated electron theory. Here, an exactly solvable model two-electron atom with pure harmonic interactions is treated in its ground state in the above context. A functional relation between the kinetic energy density t(r) at the origin r=0 and the electron density p(r) at the same point then emerges. The same approach is applied to the Hookean atom; in which the two electrons repel with Coulombic energy e2/r12, with r12 the interelectronic separation, but are still harmonically confined. Again the kinetic energy density t(r) is the focal point, but now generalization away from r=0 is also effected. Finally, brief comments are added about He-like atomic ions in the limit of large atomic number. (author)

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Additional details

Publishing Information

Imprint Pagination
12 p.
Report number
IC--2002/95

INIS

Country of Publication
International Atomic Energy Agency (IAEA)
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
34019369
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS; S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
Descriptors DEI
ATOMIC IONS; ATOMIC MODELS; ELECTRON DENSITY; GROUND STATES; HARMONIC POTENTIAL; HARTREE-FOCK METHOD; HOOKE LAW; KINETIC ENERGY; LOCALITY; QUANTUM FIELD THEORY
Descriptors DEC
CALCULATION METHODS; CHARGED PARTICLES; ENERGY; ENERGY LEVELS; FIELD THEORIES; IONS; MATHEMATICAL MODELS; NUCLEAR POTENTIAL; POTENTIALS

Optional Information

Notes
14 refs