The NMR indirect nuclear spin–spin coupling constant of the HD molecule

We present new calculated and experimental values of the NMR indirect nuclear spin–spin coupling constant in HD. In the quantum-chemical ab initio calculations, the full configuration-interaction (FCI) method is used, yielding an equilibrium value of 41.22 Hz in the basis-set limit. Adding a calculated zero-point vibrational correction of 1.89 Hz and a temperature correction of 0.20 Hz at 300 K, we obtain a total calculated spin–spin coupling constant of J FCI(HD) = 43.31(5) Hz at 300 K. This result is within the error bars of the experimental gas-phase NMR value, J exp(HD) = 43.26(6) Hz, obtained by extrapolating values measured in HD–He mixtures to zero density.

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