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Isofulminic acid, HONC: Ab initio theory and microwave spectroscopy

J. Chem. Phys. 131, 174308 (2009); doi:10.1063/1.3257680

Published 4 November 2009

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Mirjana Mladenović,1 Marius Lewerenz,1 Michael C. McCarthy,2 and Patrick Thaddeus2
1Laboratoire Modélisation et Simulation Multi Echelle, MSME FRE3160 CNRS, Université Paris-Est, 5 bd Descartes, 77454 Marne la Vallée, Cedex 2, France
2Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, Massachusetts 02138, USA and School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA
Isofulminic acid, HONC, the most energetic stable isomer of isocyanic acid HNCO, higher in energy by 84 kcal/mol, has been detected spectroscopically by rotational spectroscopy supported by coupled cluster electronic structure calculations. The fundamental rotational transitions of the normal, carbon-13, oxygen-18, and deuterium isotopic species have been detected in the centimeter band in a molecular beam by Fourier transform microwave spectroscopy, and rotational constants and nitrogen and deuterium quadrupole coupling constants have been derived. The measured constants agree well with those predicted by ab initio calculations. A number of other electronic and spectroscopic parameters of isofulminic acid, including the dipole moment, vibrational frequencies, infrared intensities, and centrifugal distortion constants have been calculated at a high level of theory. Isofulminic acid is a good candidate for astronomical detection with radio telescopes because it is highly polar and its more stable isomers (HNCO, HOCN, and HCNO) have all been identified in space. ©2009 American Institute of Physics
History: Received 25 June 2009; accepted 9 October 2009; published 4 November 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/174308/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.at
    Ab initio calculations of molecule transport characteristics; molecular dynamics; electronic structure of polymers
  • 33.15.Hp
    Molecular barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics)
  • 33.15.Mt
    Molecular rotation, vibration, and vibration-rotation constants
  • 33.20.Sn
    Rotational analysis (molecular spectra)
  • 33.20.Bx
    Radio-frequency and microwave molecular spectra
  • 31.15.bw
    Coupled-cluster theory
  • YEAR: 2009

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

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