Multicenter bonding within the AIM theory
This study reports the incorporation of recently proposed formalism for the detection and localization of multicenter bonding in molecules, the so-called generalized population analysis, into the framework of the atoms in molecules (AIM) theory. The reliability of this new approach is tested by dire...
Guardado en:
| Autor principal: | |
|---|---|
| Publicado: |
2001
|
| Materias: | |
| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v105_n4-5_p292_Bochicchio http://hdl.handle.net/20.500.12110/paper_1432881X_v105_n4-5_p292_Bochicchio |
| Aporte de: |
| Sumario: | This study reports the incorporation of recently proposed formalism for the detection and localization of multicenter bonding in molecules, the so-called generalized population analysis, into the framework of the atoms in molecules (AIM) theory. The reliability of this new approach is tested by direct numerical comparison of the values of multicenter bond indices derived from both the original and the AIM-generalized forms of the population analysis. |
|---|