Quantum mechanical study of atmospheric nitrogen oxides and nitric acid: Implications on acid rain
- Univ. of Miami, Coral Gables, FL (United States)
The energetics of the nonhydrated and monohydrated reaction NO2 + OH {r_arrow} HNO3 were studied using computational methods. Energetic and structural data were obtained using high level ab initio calculations (up to MP4 for energetics). The activation energy was calculated to be around 8 kcal/mol for the nonhydrated system, but the presence of a single water molecule completely eliminated the barrier to nitric acid formation. The hydration of this atmospheric reaction significantly stabilizes the transition structure, leading to an activation energy of about -1 kcal/mol for the reaction. This suggests that enthalpically the reactants may spontaneously form nitric acid in the lower atmosphere where water is available for catalysis, resulting in further production of acid rain.
- OSTI ID:
- 538984
- Report Number(s):
- CONF-960807-; TRN: 97:004029-0052
- Resource Relation:
- Conference: 212. national meeting of the American Chemical Society (ACS), Orlando, FL (United States), 25-30 Aug 1996; Other Information: PBD: 1996; Related Information: Is Part Of 212th ACS national meeting; PB: 1830 p.
- Country of Publication:
- United States
- Language:
- English
Similar Records
New Experimental and Theoretical Approach to the Heterogeneous Hydrolysis of NO2: Key Role of Molecular Nitric Acid and Its Complexes
Relative contributions of sulfuric and nitric acids in acid rain to the acidification of the ecosystem: implications for control strategies