@article{
 title = {Atmospheric formation of the NO3 radical from gas-phase reaction of HNO3 acid with the NH2 radical: proton-coupled electron-transfer versus hydrogen atom transfer mechanisms.},
 type = {article},
 year = {2014},
 identifiers = {[object Object]},
 keywords = {w article online},
 pages = {19437-45},
 volume = {16},
 websites = {http://pubs.rsc.org/en/Content/ArticleLanding/2014/CP/C4CP02792B,http://www.ncbi.nlm.nih.gov/pubmed/25103780},
 month = {9},
 day = {28},
 id = {d0804dea-d70d-3126-876b-e5db20794fa6},
 created = {2014-11-13T23:59:45.000Z},
 accessed = {2014-11-13},
 file_attached = {true},
 profile_id = {20dfd46a-aca3-3bc6-a8b4-f2c5cd8fb12d},
 group_id = {63e349d6-2c70-3938-9e67-2f6483f6cbab},
 last_modified = {2014-11-14T15:48:39.000Z},
 read = {false},
 starred = {false},
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 citation_key = {Anglada2014},
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 abstract = {The gas-phase reaction of nitric acid with the amidogen radical under atmospheric conditions has been investigated using quantum mechanical (QCISD and CCSD(T)) and DFT (B3LYP, BH&HLYP, M05, M05-2X, and M06-2X) calculations with the 6-311+G(2df,2p), aug-cc-pVTZ, aug-cc-pVQZ and extrapolation to the CBS basis sets. The reaction begins with the barrierless formation of a hydrogen-bonded complex, which can undergo two different reaction pathways, in addition to the decomposition back to the reactants. The lowest energy barrier pathway involves a proton-coupled electron-transfer mechanism, whereas the highest energy barrier pathway takes place through a hydrogen atom transfer mechanism. The performance of the different DFT functionals in predicting both the geometries and relative energies of the stationary points investigated has been analyzed.},
 bibtype = {article},
 author = {Anglada, Josep M. and Olivella, Santiago and Solé, Albert},
 journal = {Physical chemistry chemical physics : PCCP},
 number = {36}
}

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