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

摘要

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.View full textDownload full textKeywordsindirect nuclear spin-spin coupling constants, HD molecule, ab initio FCI calculations, gas-phase 2H NMRRelated var addthis_config = { ui_cobrand: "Taylor & Francis Online", services_compact: "citeulike,netvibes,twitter,technorati,delicious,linkedin,facebook,stumbleupon,digg,google,more", pubid: "ra-4dff56cd6bb1830b" }; Add to shortlist Link Permalink http://dx.doi.org/10.1080/00268976.2012.729097