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

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.
Authors:
; ;  [1] ;  [2]
  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)
Publication Date:
OSTI Identifier:
22493573
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 8; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CARBON COMPLEXES; CARBON DIOXIDE; COUPLING CONSTANTS; DEUTERIUM; HEAVY WATER; NITROGEN; NITROUS OXIDE; QUADRUPOLE MOMENTS