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Issue 16, 2007
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Analysis of wave functions for open-shell molecules

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During the past decade we have looked at several ways to track the distribution of unpaired electrons during chemical reactions and in different spin states. These methods were inspired by our previous work on singlet diradicals where the spin density is zero yet there are clearly singly occupied orbitals. More recently we have been concerned with analysis of wave functions for single molecule magnets. This review discusses the mathematical framework by which open-shell systems can be described, in addition to methods that extract the effectively unpaired electron density, the spin state of atoms in a molecule, and other useful properties from a molecular wave function. Some of the difficulties associated with using broken spin Slater determinants to evaluate the exchange coupling parameters in the Heisenberg Hamiltonian are also mentioned.

Graphical abstract: Analysis of wave functions for open-shell molecules

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The article was received on 10 Nov 2006, accepted on 22 Dec 2006 and first published on 05 Feb 2007

Article type: Invited Article
DOI: 10.1039/B616481C
Citation: Phys. Chem. Chem. Phys., 2007,9, 1881-1894
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    Analysis of wave functions for open-shell molecules

    E. R. Davidson and A. E. Clark, Phys. Chem. Chem. Phys., 2007, 9, 1881
    DOI: 10.1039/B616481C

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