The position of deuterium in HOD--NNO as determined by structural and nuclear quadrupole coupling constants.

Rotational spectra of the weakly bound H₂O--N₂O complex and its HOD--N₂O isotopologue in a supersonic jet are reported. Rotational constants of the singly substituted deuterium in water and each singly substituted nitrogen-15 are presented. Combinations of isotopic data and high level ab initio calculations place the water in a similar position to those of the isoelectronic H₂O--CO₂ complex, with a slight tilt of the OH towards the NNO axis. The deuterium nuclear quadrupole coupling constant places the deuterium on the O--H axis quasi-parallel to the NNO axis. [ABSTRACT FROM AUTHOR]