The position of deuterium in HOD-NNO as determined by structural and nuclear quadrupole coupling constants. 2015

Daniel A Obenchain, and Derek S Frank, and Stewart E Novick, and William Klemperer
Department of Chemistry, Hall-Atwater Laboratories, Wesleyan University, 52 Lawn Avenue, Middletown, Connecticut 06459, USA.

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.

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