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

✍ Scribed by Gunnar Sperber

Publisher
John Wiley and Sons
Year
1971
Tongue
English
Weight
478 KB
Volume
5
Category
Article
ISSN
0020-7608

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✦ Synopsis

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.

📜 SIMILAR VOLUMES

Analysis of reduced density matrices in
Analysis of reduced density matrices in the coordinate representation. II. The structure of closed-shell atoms in the restricted Hartree–Fock approximation
✍ Gunnar Sperber 📂 Article 📅 1971 🏛 John Wiley and Sons 🌐 English ⚖ 717 KB

## 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.

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