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Spectroscopic Investigations of Hydrogen Bonding Interactions in the Gas Phase. X. Properties of the Hydrogen-Bonded Heterodimer HCN⋯HF Determined from Hyperfine Coupling and Centrifugal Distortion Effects in Its Ground-State Rotational Spectrum

A. C. Legon, D. J. Millen and L. C. Willoughby
Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences
Vol. 401, No. 1821 (Oct. 8, 1985), pp. 327-347
Published by: Royal Society
Stable URL: http://www.jstor.org/stable/2397893
Page Count: 21
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Since scans are not currently available to screen readers, please contact JSTOR User Support for access. We'll provide a PDF copy for your screen reader.
Spectroscopic Investigations of Hydrogen Bonding Interactions in the Gas Phase. X. Properties of the Hydrogen-Bonded Heterodimer HCN⋯HF Determined from Hyperfine Coupling and Centrifugal Distortion Effects in Its Ground-State Rotational Spectrum
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Abstract

The rotational spectra of six isotopic species of HCN⋯ HF in their vibrational ground states have been observed by pulsed-nozzle, Fourier-transform, microwave spectroscopy and have been analysed to yield the rotational constants B0, centrifugal distortion constants DJ and various hyperfine coupling constants χi(D), χ3(14N) and D4,5 as follows (subscripts refer to the numbering scheme H(1)C(2)N(3)⋯ H(4)F(5)). The B0 values lead to conclusions about the dimer geometry, the DJ values allow the hydrogen bond stretching force constant kσ to be determined and the hyperfine coupling constants provide information about the internal dynamics of the subunits. An analysis of the D nuclear quadrupole coupling and H,F nuclear spin nuclear-spin coupling constants demonstrates that the H-F bond lengthens by 0.14 Å when the heterodimer HCN⋯ HF is formed. (1 Å = 10-10 m = 10-1 nm.)

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