Positivity of the spherically averaged atomic one-electron density
✍ Scribed by S. Fournais; M. Hoffmann-Ostenhof; T. Hoffmann-Ostenhof; T. Østergaard Sørensen
- Publisher
- Springer-Verlag
- Year
- 2007
- Tongue
- French
- Weight
- 154 KB
- Volume
- 259
- Category
- Article
- ISSN
- 0025-5874
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📜 SIMILAR VOLUMES
The average electron density in momentum space, viz. ( y ), where y(p) is the electron momentum density, is defined and shown to be experimentally measureable. The connection is obtained via the relation 8x'(y) =JB\*(s) d.r, where B(s) is the reciprocal form factor. The approximate relationships (p)
T?x Kato electron-electron cusp condition is used to derive a corresponding cusp condition for the spherical average of the intracule matrix. The numerical utility of this condition is illustrated by considering the Hart and Herzberg 20-parameter Hylleraas-type wavefunctions for the helium-like ions
Based on multi-configuration Hartree-Fock calculations, correlated interelectronic angle densities are systematically reported for the first 10 members of two-electron atoms in both position and momentum spaces. In position space, the electron correlation is found to modify the uniform Hartree-Fock