Issue 4, 2002

Iso-nitrous acid: spectral frequencies and possible synthetic pathways

Abstract

Several recent computational studies have predicted the possible formation in combustion systems of the unknown species H–NO2, iso-nitrous acid. We report here high-level calculations of the harmonic vibration frequencies as an aid to identification, together with a series of intermediate-level CCSD(T) and hybrid density functional calculations for the reactions of NO2 with various hydrogen-containing molecules, viz. H2, HO2, HCHO, H2O, H2S, CH3OH, HBr, HI, and cis- and trans-HONO, in an attempt to identify likely routes to a synthesis.

Supplementary files

Article information

Article type
Paper
Submitted
23 Aug 2001
Accepted
25 Oct 2001
First published
17 Jan 2002

Phys. Chem. Chem. Phys., 2002,4, 557-560

Iso-nitrous acid: spectral frequencies and possible synthetic pathways

W. Chan and H. O. Pritchard, Phys. Chem. Chem. Phys., 2002, 4, 557 DOI: 10.1039/B107637J

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