8 3Kr nuclear quadrupole coupling, microwave spectrum, and structure of KrHCN

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Abstract
Rotational spectra have been observed for ten isotopic species of KrHCN using the pulsed Fabry–Perot Fourier transform technique. The 83Kr nuclear quadrupole coupling constant has been measured in 83KrHC 14N, 83KrHC 15N, and 83KrDC 14N. Values of the rotational constants B̄0, centrifugal distortion constants DJ and H, 14N and 83Kr nuclear quadrupole coupling constants are These constants are consistent with a linear or near‐linear configuration, with a Kr–HCN center‐of‐mass separation of 4.54 Å, and the Kr atom located 27° off the HCN figure axis on average, where the vertex of this angle is placed on the HCN center‐of‐mass. KrHCN exhibits unusually large centrifugal distortion in comparison to previously studied Kr–hydrogen halide systems. We find that the measured 83Kr nuclear quadrupole coupling constants in 83KrHC 14N and 83KrDC 14N are consistent with a long range polarization model previously used to explain values of χKr in KrH(D)Cl and KrH(D)F.