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

A. Nizovtsev, A. Pushkarchuk, S. Kuten +4

Using the ORCA 5.0.2 software package we have simulated for a first time the full tensors nJKL (K,L=X,Y,Z), describing n-bond J-coupling of nuclear spins 13C in H-terminated diamon…