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.
Department of Chemistry, Hall-Atwater Laboratories, Wesleyan University, 52 Lawn Avenue, Middletown, Connecticut 06459, USA.
Daniel A
DA
Obenchain
Department of Chemistry, Hall-Atwater Laboratories, Wesleyan University, 52 Lawn Avenue, Middletown, Connecticut 06459, USA.
Derek S
DS
Frank
Department of Chemistry, Hall-Atwater Laboratories, Wesleyan University, 52 Lawn Avenue, Middletown, Connecticut 06459, USA.
Stewart E
SE
Novick
Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, USA.
William
W
Klemperer