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...
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2008
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14639076_v10_n33_p5144_Alcoba http://hdl.handle.net/20.500.12110/paper_14639076_v10_n33_p5144_Alcoba |
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| 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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