Hyperfme coupling tensor

Table 7. The g tensors, the hyperfme coupling tensors A (mT) and the n orbital separations S (eV) in NO-treated X and Y zeolites (the z axis is parallel to the N-0 bond, as shown in Fig. 18) [13]...

A wide variety of molecular properties can be accurately obtained with ADF. The time-dependent DFT implementation " yields UV/Vis spectra (singlet and triplet excitation energies, as well as oscillator strengths), frequency-dependent (hyper)polarizabilities (nonlinear optics), Raman intensities, and van der Waals dispersion coefficients. Rotatory strengths and optical rotatory dispersion (optical properties of chiral molecules ), as well as frequency-dependent dielectric functions for periodic structures, have been implemented as well. NMR chemical shifts and spin-spin couplingsESR (EPR) f-tensors, magnetic and electric hyperfme tensors are available, as well as more standard properties like IR frequencies and intensities, and multipole moments. Relativistic effects (ZORA and spin-orbit coupling) can be included for most properties. 

Examples are drawn from reduced [2Fe-2S] clusters in ferredoxins with all-cysteine coordination, Rieske-type centers, and oxidized [4Fe-4S] clusters in HiPIP proteins. Details regarding proton and Fe hyperfme interactions are provided. These coupled with the g-tensor orientation in the molecular frame provide detailed information regarding the site of reduction or oxidation within the cluster as well as valence delocalization of the iron ions. 

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