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Analysis of reduced density matrices in the coordinate representation. II. The structure of closed-shell atoms in the restricted Hartree–Fock approximation

✍ Scribed by Gunnar Sperber

Publisher: John Wiley and Sons
Year: 1971
Tongue: English
Weight: 717 KB
Volume: 5
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560050206

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✦ Synopsis

Abstract

The electron density and the Fermi hole of the ground states of the atoms He, Be, Ne, Mg, Ar, Ca, Zn, and Kr are studied in the restricted Hartree–Fock approximation. The use of single Slater‐type orbitals for the free atoms is also discussed.

📜 SIMILAR VOLUMES

Analysis of reduced density matrices in

Analysis of reduced density matrices in the coordinate representation. I. Definitions and basic formulas

✍ Gunnar Sperber 📂 Article 📅 1971 🏛 John Wiley and Sons 🌐 English ⚖ 478 KB

## Abstract The probability interpretation of density matrics is reviewed and certain quantities suggested for study by means of diagrams. The case of a “spin‐symmetric ensemble” is further discussed.

Analysis of reduced density matrices in

Analysis of reduced density matrices in the co-ordinate representation. III. Electron density and correlation in the ground states of H2 and the H6 ring system within some approximations of the simple LCAO type

✍ Gunnar Sperber 📂 Article 📅 1972 🏛 John Wiley and Sons 🌐 English ⚖ 683 KB

## Abstract The electron density and spatial correlation as given by the MO, VB and AMO methods for H~2~ and H~6~ are studied by means of diagrams. For comparison, diagrams representing accurate wave functions for H~2~ are also given. The study of model functions representing localized bonds leads