The millimeter-wave spectrum of hydrazoic acid (HN3) was analyzed in the frequency region of 235-450 GHz. Transitions from a total of 14 isotopologues were observed and fit using the A-reduced or S-reduced Hamiltonian. Coupled-cluster calculations were performed to obtain a theoretical geometry, as well as rotation-vibration interaction corrections. These calculated vibration-rotation correction terms were applied to the experimental rotational constants to obtain mixed theoretical/experimental equilibrium rotational constants (Ae, Be, and Ce). These equilibrium rotational constants were then used to obtain an equilibrium (Re) structure using a least-squares fitting routine. The Re structural parameters are consistent with a previously published Rs structure, largely falling within the uncertainty limits of that Rs structure. The present Re geometric parameters of HN3 are determined with exceptionally high accuracy, as a consequence of the large number of isotopologues measured experimentally and the sophisticated (coupled-cluster theoretical treatment (CCSD(T))/ANO2) of the vibration-rotation interactions. The Re structure exhibits remarkable agreement with the CCSD(T)/cc-pCV5Z predicted structure, validating both the accuracy of the ab initio method and the claimed uncertainties of the theoretical/experimental structure determination.
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14 September 2015
Research Article|
September 10 2015
Precise equilibrium structure determination of hydrazoic acid (HN3) by millimeter-wave spectroscopy
Brent K. Amberger;
Brent K. Amberger
1Department of Chemistry,
University of Wisconsin–Madison
, Madison, Wisconsin 53706, USA
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Brian J. Esselman;
Brian J. Esselman
1Department of Chemistry,
University of Wisconsin–Madison
, Madison, Wisconsin 53706, USA
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John F. Stanton;
John F. Stanton
2Institute for Theoretical Chemistry, Department of Chemistry,
The University of Texas–Austin, Austin
, Texas 78712, USA
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R. Claude Woods;
R. Claude Woods
1Department of Chemistry,
University of Wisconsin–Madison
, Madison, Wisconsin 53706, USA
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Robert J. McMahon
Robert J. McMahon
1Department of Chemistry,
University of Wisconsin–Madison
, Madison, Wisconsin 53706, USA
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J. Chem. Phys. 143, 104310 (2015)
Article history
Received:
July 09 2015
Accepted:
August 17 2015
Citation
Brent K. Amberger, Brian J. Esselman, John F. Stanton, R. Claude Woods, Robert J. McMahon; Precise equilibrium structure determination of hydrazoic acid (HN3) by millimeter-wave spectroscopy. J. Chem. Phys. 14 September 2015; 143 (10): 104310. https://doi.org/10.1063/1.4929792
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