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

Journal Article · Fri Aug 28 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4928687· OSTI ID:22493573

Obenchain, Daniel A.; Frank, Derek S.; Novick, Stewart E. ^[1]; Klemperer, William ^[2]

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1. Department of Chemistry, Hall-Atwater Laboratories, Wesleyan University, 52 Lawn Avenue, Middletown, Connecticut 06459 (United States)
2. Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138 (United States)

Rotational spectra of the weakly bound H{sub 2}O—N{sub 2}O complex and its HOD—N{sub 2}O 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 H{sub 2}O—CO{sub 2} 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.

• OSTI ID: 22493573
• Journal Information: Journal of Chemical Physics, Vol. 143, Issue 8; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CARBON COMPLEXES
CARBON DIOXIDE
COUPLING CONSTANTS
DEUTERIUM
HEAVY WATER
NITROGEN
NITROUS OXIDE
QUADRUPOLE MOMENTS