Quantum mechanical study of atmospheric nitrogen oxides and nitric acid: Implications on acid rain
Abstract
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.
- Authors:
-
- Univ. of Miami, Coral Gables, FL (United States)
- Publication Date:
- OSTI Identifier:
- 538984
- Report Number(s):
- CONF-960807-
TRN: 97:004029-0052
- Resource Type:
- Conference
- 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
- Subject:
- 54 ENVIRONMENTAL SCIENCES; NITROGEN OXIDES; ATMOSPHERIC CHEMISTRY; NITRIC ACID; ACID RAIN; ACTIVATION ENERGY; CATALYSIS; HYDRATION
Citation Formats
Richardson, M D, Davey, C A, and Evanseck, J D. Quantum mechanical study of atmospheric nitrogen oxides and nitric acid: Implications on acid rain. United States: N. p., 1996.
Web.
Richardson, M D, Davey, C A, & Evanseck, J D. Quantum mechanical study of atmospheric nitrogen oxides and nitric acid: Implications on acid rain. United States.
Richardson, M D, Davey, C A, and Evanseck, J D. 1996.
"Quantum mechanical study of atmospheric nitrogen oxides and nitric acid: Implications on acid rain". United States.
@article{osti_538984,
title = {Quantum mechanical study of atmospheric nitrogen oxides and nitric acid: Implications on acid rain},
author = {Richardson, M D and Davey, C A and Evanseck, J D},
abstractNote = {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.},
doi = {},
url = {https://www.osti.gov/biblio/538984},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Dec 31 00:00:00 EST 1996},
month = {Tue Dec 31 00:00:00 EST 1996}
}