Using some relationships derived from the density functional version of the virial theorem, an approximated kinetic energy density is constructed. This is used to ลฝ . implement a modified version of the electron localization function ELF . Its principal differences with the original ELF are that it
โฆ LIBER โฆ
The Electron Localization Function (ELF) Description of the PO Bond in Phosphine Oxide
โ Scribed by Chesnut, D. B.; Savin, A.
- Book ID
- 120611115
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 78 KB
- Volume
- 121
- Category
- Article
- ISSN
- 0002-7863
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The topological analysis of the electron localization function ELF has been carried out on five-membered (C 4 H 4 NH, C 4 H 4 PH, C 4 H 4 O, C 4 H 4 S) and six-membered (C 5 H 5 N, C 5 H 5 P) heterocycles. The bonding in these molecules is discussed on the basis of the valence basin populations. It