𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Correlated interelectronic angle densities of two-electron atoms in position and momentum spaces

✍ Scribed by Toshikatsu Koga; Hisashi Matsuyama


Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
196 KB
Volume
375
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis


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 density so that the density migrates from a small to a large angle, resulting in an average interelectronic angle greater than 90Β°. In momentum space, however, the opposite is true and the two electrons prefer parallel momenta to inverse momenta.


πŸ“œ SIMILAR VOLUMES


Momentum and position space densities in
✍ N. H. March πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 1006 KB

rn Motivated by McWeeny's pioneering work on the solution of the Schrodinger equation in momentum space and his early treatment of X-ray scattering factors from the electron distribution p(r) in both isolated and bonded atoms, the relation between momentum space moments ( p") and p(r) is first devel

Two-electron integrations in the Quantum
✍ A. MartΓ­n PendΓ‘s; E. Francisco; M. A. Blanco πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 119 KB

## Abstract A recent method proposed to compute two‐electron integrals over arbitrary regions of space [MartΓ­n PendΓ‘s, A. et al., J Chem Phys 2004, 120, 4581] is extended to deal with correlated wave functions. To that end, we use a monadic factorization of the second‐order reduced density matrix o