Local energy equation for two-electron atoms and relation between kinetic energy and electron densities
Creators
- 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