✦ LIBER ✦
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
✍ Scribed by Gunnar Sperber
- Publisher
- John Wiley and Sons
- Year
- 1972
- Tongue
- English
- Weight
- 683 KB
- Volume
- 6
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
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 to results concerning the nature of localized electron pairs in agreement with those of Lennard‐Jones.