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 documento: | artigo |
| Estado: | Versão publicada |
| Data de publicação: | 2008 |
| País: | Argentina |
| Recursos: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositório: | CONICET Digital (CONICET) |
| Idioma: | inglês |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/64757 |
| Acesso em linha: | http://hdl.handle.net/11336/64757 |
| Access Level: | Acceso aberto |
| Palavra-chave: | Reduced Density Materices Covalent Bond Orders Spin Density https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| Resumo: | 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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