Abstract
Working with transition metal complexes in a computational environment presents itself with a set of added considerations.
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- 1.
The electron mass is explicitly included in this section.
- 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.
Which still integrates up over all space to the number of electrons in the system.
- 4.
Details in Sect. 5.1, Chap. 5.
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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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