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

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 D_J 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 χ^Kr in KrH(D)Cl and KrH(D)F.