Millimeter-wave spectroscopy of hydrazoic acid (HN3)

Amberger, Brent K.

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https://hdl.handle.net/2142/50871 Copy

Description

Title

Millimeter-wave spectroscopy of hydrazoic acid (HN3)

Author(s)

Amberger, Brent K.

Contributor(s)

• McMahon, Robert J.
• Woods, R. Claude
• Esselman, Brian J.

Issue Date

2014-06-18

Keyword(s)

Structure determination

Date of Ingest

• 2014-09-17T16:55:15Z
• 2015-04-14T18:38:35Z

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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Genre of Resource

Conference Paper / Presentation

Language

English

Permalink

http://hdl.handle.net/2142/50871

DOI

https://doi.org/10.15278/isms.2014.WJ05

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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