Electron-density topology in molecular systems: Paired and unpaired densities
This work studies the partitioning of the electron density into two contributions which are interpreted as the paired and the effectively unpaired electron densities. The topological features of each density field as well as of the total density are described localizing the corresponding critical po...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2005 |
| País: | Argentina |
| Institución: | Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales |
| Repositorio: | Biblioteca Digital (UBA-FCEN) |
| Idioma: | inglés |
| OAI Identifier: | paperaa:paper_00219606_v123_n14_p_Lobayan |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v123_n14_p_Lobayan |
| Access Level: | acceso abierto |
| Palabra clave: | Electron-density topology Molecular systems Population analysis Unpaired densities Carrier concentration Chemical bonds Integration Molecules Population statistics Topology Molecular dynamics |
| Sumario: | This work studies the partitioning of the electron density into two contributions which are interpreted as the paired and the effectively unpaired electron densities. The topological features of each density field as well as of the total density are described localizing the corresponding critical points in simple selected molecules (local formalism). The results show that unpaired electron-density concentrations occur out of the topological bonding regions whereas the paired electron densities present accumulations inside those regions. A comparison of these results with those arising from population analysis techniques (nonlocal or integrated formalisms) is reported. © 2005 American Institute of Physics. |
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