The ground state rotational spectrum of a hydrogen-bonded heterodimer formed from water and hydrogen cyanide has been detected and measured by using the technique of pulsed-nozzle, Fourier-transform microwave spectroscopy. Rotational constants (B0, C0) centrifugal distortion constants (∆J, ∆JK) and, where appropriate, 14N-, D- or 17O-nuclear quadrupole coupling constants have been determined for the following isotopic species; H216O· · · HC14N, H218O· · · HC14N, H216O· · · HC15N, HD16O· · · HC15N, D216O· · · HC15N, H216O· · · DC15N, HD16O· · · DC15N and H217O· · · HC15N. An analysis of these spectroscopic constants indicates that the heterodimer is effectively planar, with a pair of equivalent protons and the arrangement H2O· · · HCN. The intermolecular interaction is through a hydrogen bond between HCN and H2O and the distance between the O and C nuclei r(O· · · C) is 3.157 Å (1Å = 10-10 m). An interpretation of the nuclear quadrupole coupling constants leads to the conclusion that arccos ½ ≈ 51°, where Φ is the angle between the local C2 axis of H2O and the a-axis of the complex; and that arccos ½ ≈ 10°, where θ is the angle between the HCN axis and the a-axis. The intermolecular stretching force constant kσ = 11 Nm-1 has been determined from ∆J.
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Bose et al. (1984) studied this question.
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