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
Correlated interelectronic angle densities of two-electron atoms in position and momentum spaces
β Scribed by Toshikatsu Koga; Hisashi Matsuyama
- Publisher
- Elsevier Science
- Year
- 2003
- Tongue
- English
- Weight
- 196 KB
- Volume
- 375
- Category
- Article
- ISSN
- 0009-2614
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β¦ 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.
π SIMILAR VOLUMES
## Abstract A recent method proposed to compute twoβelectron 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 secondβorder reduced density matrix o