Correlated four-component EPR g-tensors for doublet molecules

Autor: Hans Jørgen Aagaard Jensen, Anette No̸rager, Mads Sørensen Vad, Morten N. Pedersen

Publikováno v: Vad, M S, Pedersen, M N, Nørager, A & Jensen, H J A 2013, ' Correlated four-component EPR g-tensors for doublet molecules ', Journal of Chemical Physics, vol. 138, no. 21, 214106 . https://doi.org/10.1063/1.4804352

The first correlated ab initio four-component calculations of electron paramagnetic resonance (EPR) g-tensors for doublet radicals are reported. We have implemented a first-order degenerate perturbation theory approach based on the four-component Dir

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https://doi.org/10.1063/1.4804352