Covalent bond orders revisited: The open-shell case
This article states the concept of covalent bond order for open-shell systems from the invariance properties of the first- and second-order reduced density matrices for all the components of a multiplet state. A general bond order definition is formulated in the framework of the electronic populatio...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2008 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/64757 |
| Acceso en línea: | http://hdl.handle.net/11336/64757 |
| Access Level: | acceso abierto |
| Palabra clave: | Reduced Density Materices Covalent Bond Orders Spin Density https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| Sumario: | This article states the concept of covalent bond order for open-shell systems from the invariance properties of the first- and second-order reduced density matrices for all the components of a multiplet state. A general bond order definition is formulated in the framework of the electronic population analyses in the Hilbert space of atomic orbitals. © the Owner Societies. |
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