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Title:Millimeter-wave spectroscopy of hydrazoic acid (HN3)
Author(s):Amberger, Brent K.
Contributor(s):McMahon, Robert J.; Woods, R. Claude; Esselman, Brian J.
Subject(s):Structure determination
Abstract:The rotational spectra for hydrazoic acid (HN$_{3}$), its isotopologues, and its vibrational satellites have been reexamined using millimeter-wave rotational spectroscopy in the range of 240-360 GHz. Treating sodium azide (NaN$_{3}$) or the commercially available singly $^{15}$N-labeled NaN$_{3}$ with phosphoric acid or deuterated phosphoric acid yielded 6 different isotopologues. From these samples, we were also able to observe all of the isotopologues containing one additional $^{15}$N at natural abundance. In total, we assigned rotational transitions to 14 different species; only H$^{15}$N$_{3}$ and D$^{15}$N$_{3}$ were not accessible. With the large number of rotational constants determined for these isotopologues, an excellent equilibrium structure determination was performed with CFOUR's xrefit routine. This structure shows a bent azide sub-unit, and is in excellent agreement with the geometry optimization performed at the CCSD(T)/ANO2 level of theory. The Coriolis perturbation of the ground and first two vibrationally excited states of HN$_{3}$ will also be discussed.
Issue Date:2014-06-18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Amberger, B.K.; McMahon, R.J.; Woods, R.C.; Esselman, B.J. MILLIMETER-WAVE SPECTROSCOPY OF HYDRAZOIC ACID (HN3). Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.WJ05
Genre:Conference Paper / Presentation
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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