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Issue 33, 2008
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Covalent bond orders revisited: the open-shell case

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Abstract

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.

Graphical abstract: Covalent bond orders revisited: the open-shell case

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Publication details

The article was received on 14 Apr 2008, accepted on 28 May 2008 and first published on 26 Jun 2008


Article type: Paper
DOI: 10.1039/B806268D
Citation: Phys. Chem. Chem. Phys., 2008,10, 5144-5146
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    Covalent bond orders revisited: the open-shell case

    D. R. Alcoba, R. C. Bochicchio, L. Lain and A. Torre, Phys. Chem. Chem. Phys., 2008, 10, 5144
    DOI: 10.1039/B806268D

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