Abstract
The CCSD(T) method has been used with a TZ2P basis set to predict the structure, dipole moment, and vibrational spectrum of HNO 2. The ab initio results should be of high accuracy based on comparison to the related compounds FNO 2 and ClNO 2. The Δ H 298 f for HNO 2 (−10.3±1.0 kcal/mol) is determined from an isodesmic reaction involving ClNO, HNO, and ClNO 2, and also by comparison to trans-HONO. Using this data, a revised Δ H 298 f for FNO 2 (−22.1±1.0 kcal/mol) is determined, which is more accurate than the currently accepted experimental estimate. HNO 2 is ≈9 kcal/mol less stable than trans-HONO, suggesting that it is only of minor importance in atmospheric chemistry.
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