Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 10, Issue 33, Pages 5144-5146Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b806268d
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Funding
- X-024 (Universidad de Buenos Aires)
- PIP [5098/05]
- Consejo Nacional de Investigaciones Cientificas y Tenicas, Republica Argentina
- Spanish Ministry of Education [CTQ2006-01849/BQU]
- Universidad del Pais Vasco [GIU06/03]
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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.
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