Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. The influence of zero-field splitting on the spectra of S>1/2 molecules | AMiner
Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. The influence of zero-field splitting on the spectra of S>1/2 molecules
The theory of calculating magnetic circular dichroism in the presence of zero-field splitting is presented and illustrated with applications to small and medium-sized systems.
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Zero-field splitting,Magnetic circular dichroism,Density functional theory,Time-dependent density functional theory
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