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David L. Cooper and Robert Ponec Bond formation in diatomic transition metal hydrides: Insights from the analysis of domain-averaged fermi holes International Journal of Quantum Chemistry 113

Article first published online: 24 MAY 2012 | DOI: 10.1002/qua.24172

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The analysis of domain-averaged Fermi holes (DAFHs) provides detailed insights into the electron reorganization that accompanies the splitting of the bonding electron pairs in simple diatomic transition metal hydrides (MH, where M = Sc–Cr). The dissociation process is followed by monitoring the geometry dependence of the dominant DAFH functions, as well as their populations and overlaps.

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