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Using the ORCA 5.0.2 software package we have simulated for a first time thefull tensors nJKL (K,L=X,Y,Z), describing n-bond J-coupling of nuclear spins13C in H-terminated diamond-like clusters C10H16 (adamantane) and C35H36 aswell as in the cluster C33[NV-]H36 hosting the negatively charged NV- center.We found that, in addition to usually considered isotropic scalar nJ-couplingconstant the anisotropic contributions to the nJ-coupling tensor are essential.We have also shown that the presence of the NV center affects the J-couplingcharacteristics, especially in the case of 13C-13C pairs located near thevacancy of the NV center.

Simulation of indirect 13C-13C J-coupling tensors in diamond clusters hosting the NV center