Skip to Main content Skip to Navigation
Journal articles

Isofulminic acid, HONC: Ab initio theory and microwave spectroscopy

Abstract : 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.
Document type :
Journal articles
Complete list of metadata

Cited literature [3 references]  Display  Hide  Download
Contributor : Mirjana Mladenovic Connect in order to contact the contributor
Submitted on : Monday, November 12, 2012 - 3:00:53 PM
Last modification on : Saturday, January 15, 2022 - 4:02:15 AM
Long-term archiving on: : Wednesday, February 13, 2013 - 3:42:22 AM


Publisher files allowed on an open archive




M. Mladenovic, Marius Lewerenz, M.C. Mccarthy, P. Thaddeus. Isofulminic acid, HONC: Ab initio theory and microwave spectroscopy. Journal of Chemical Physics, American Institute of Physics, 2009, 131 (17), pp.174308. ⟨10.1063/1.3257680⟩. ⟨hal-00750631⟩



Record views


Files downloads