An analysis of the magnetic hyperfine interactions in the microwave spectrum of NO–HF: Evidence of electron transfer

One hundred and fifty-six magetic hyperfine transitions belonging to four rotational transitions of the NO–HF complex have been observed using a Fourier transform microwave spectrometer. The magnetic hyperfine structure shows interactions due to the nitrogen, hydrogen, and fluorine nuclei. Analysis...

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Published in:The Journal of chemical physics 2001-07, Vol.115 (3), p.1367-1377
Main Authors: Dennis, C. R., Whitham, C. J., Howard, B. J.
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Language:English
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description One hundred and fifty-six magetic hyperfine transitions belonging to four rotational transitions of the NO–HF complex have been observed using a Fourier transform microwave spectrometer. The magnetic hyperfine structure shows interactions due to the nitrogen, hydrogen, and fluorine nuclei. Analysis of both the fine and hyperfine structure gives a bent geometry with an a axis–NO angle of about 44° and indicates a strong stabilization of the in plane NO π* orbital with respect to the out of plane orbital. The Fermi contact interactions at the H and F nuclei have the opposite sign and comparison with ab initio calculations suggests assigning the larger positive interaction to the F nucleus. The results reveal details of the distortions of the electronic structure of the partners in the complex caused by the hydrogen bond.
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title An analysis of the magnetic hyperfine interactions in the microwave spectrum of NO–HF: Evidence of electron transfer
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