## Abstract This work proposes a new procedure for localizing molecular and natural orbitals. The localization criterion presented here is based on the partitioning of the overlap matrix into atomic contributions within the theory of “fuzzy” atoms. Our approach has several advantages over other sch
✦ LIBER ✦
An orbital localization criterion based on the topological analysis of the electron localization function
✍ Scribed by Ofelia B. Oña; Diego R. Alcoba; William Tiznado; Alicia Torre; Luis Lain
- Book ID
- 115561834
- Publisher
- John Wiley and Sons
- Year
- 2012
- Tongue
- English
- Weight
- 459 KB
- Volume
- 113
- Category
- Article
- ISSN
- 0020-7608
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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