Improving the calculation of Electron Paramagnetic Resonance hyperfine coupling tensors for d-block metals.

Abstract

Calculation of hyperfine coupling constants (HFCs) of Electron Paramagnetic Resonance from first principles can be a beneficial complement to experimental data in cases where the molecular structure is unknown. We have recently investigated basis set convergence of HFCs in d-block complexes and obtained a set of basis functions for the elements Sc-Zn, which… (More)
DOI: 10.1039/c2cp40969k

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