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Transient Changes in Molecular Geometries and How to Model Them pp 23–36Cite as

Treating Relativistic Effects in Transition Metal Complexes

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Abstract

Working with transition metal complexes in a computational environment presents itself with a set of added considerations.

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Notes

  1. 1.

    The electron mass is explicitly included in this section.

  2. 2.

    This is a rough estimation, based on the energy of a 1s electron in hydrogen in atomic units is \(V = - \frac{-Z^2}{2}\), and that the classical virial theorem: \(T = \frac{v^2}{2} = -\frac{Z^2}{2}\).

  3. 3.

    Which still integrates up over all space to the number of electrons in the system.

  4. 4.

    Details in Sect. 5.1, Chap. 5.

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  1. Department of Chemistry, Technical University of Denmark, Kongens Lyngby, Denmark

    Asmus Ougaard Dohn

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  1. Asmus Ougaard Dohn
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Correspondence to Asmus Ougaard Dohn .

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Dohn, A.O. (2015). Treating Relativistic Effects in Transition Metal Complexes. In: Transient Changes in Molecular Geometries and How to Model Them. Springer Theses. Springer, Cham. https://doi.org/10.1007/978-3-319-18747-1_3

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