期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 16, 期 36, 页码 19437-19445出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp02792b
关键词
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资金
- Spanish DGYCIT [CTQ2011-27812]
- Generalitat de Catalunya [2014SGR139]
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.
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