Correlated four-component EPR g-tensors for doublet molecules

M.S. Vad, M.N. Pedersen, A. Nørager, Hans Jørgen Aagaard Jensen

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Abstrakt

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 Dirac-Coulomb Hamiltonian and fully relativistic configuration interaction wave functions in the DIRAC program package. We find that the correlation effects on the g-tensors can be sufficiently well described with manageable basis sets of triple-zeta quality and manageable configuration spaces. The new fully relativistic EPR module in DIRAC should be useful for benchmarking density functional theory approaches, however, with future optimization of the code we believe it will also be useful for applications.
OriginalsprogEngelsk
Artikelnummer214106
TidsskriftJournal of Chemical Physics
Vol/bind138
Udgave nummer21
ISSN0021-9606
DOI
StatusUdgivet - 2013

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