Rovibrationally averaged nuclear magnetic shielding tensors calculated at the coupled‐cluster level

Nuclear magnetic shielding tensor functions for H2, HF, N2, CO, and F2 are calculated at the coupled‐cluster singles and doubles level augmented by a perturbative correction for triple excitations [CCSD(T)]. The shielding constants for the lowest rovibrational states of these diatomics are obtained by solving the rovibrational Schrodinger equation with the finite‐element method. For H, C, and F, absolute scales for the nuclear magnetic shielding constants have been obtained by combining computed diamagnetic shieldings with paramagnetic contributions deduced from measured spin‐rotation constants and calculated rovibrational corrections. Since the experimental spin‐rotation constants for N2 and CO are inaccurate, shielding scales for N and O based on coupled cluster calculations are probably the most accurate available.

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