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- W2353154744 abstract "The mechanism of the reaction NH +O3→HNO +O2 has been studied by density functional theory (DFT) at the B3LYP method and 6 - 31+ +G** level. The geometries of reactants, transition states, intermediates and products have been optimized and verified by frequency analysis. The relative single - point energies of the B3LYP/6 - 31 + + G* * structures have been calculated at the QCISD(T)/6 - 31 + + G* * level. The zero- point energy(ZPE) corrections were obtained. The results show that there are two reaction channels. The reactions of NH +O3 are electrophilic and strongly exothermic." @default.
- W2353154744 created "2016-06-24" @default.
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- W2353154744 date "2000-01-01" @default.
- W2353154744 modified "2023-09-23" @default.
- W2353154744 title "A Quantum Chemistry Study on the Mechanism of the Reaction Between NH and O_3" @default.
- W2353154744 hasPublicationYear "2000" @default.
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