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- W2382813715 abstract "The decomposition mechanism of CH3NO2 and CH3ONO has been investigated by using B3LYP,MP2(full) and CCSD(T) methods at 6-311G(d,p) level.Geometries of stationary points on reaction potential surfaces were optimized by three methods mentioned above.Transition states were confirmed by vibration analysis.The connecting relationship of the transition states with the reactants and products are confirmed by the intrinsic reaction coordinates calculation.It was found that TS1 channel was that CH3ONO decomposed into CH3 and NO2,TS2 channel was that CH3ONO decomposed into CH3O and NO,TS3 channel was that CH3NO2 decomposed into CH3 and NO2.They can decompose under natural conditions.Topological analysis of electronic density was demonstrated that there appeared a three-membered ring during TS1 channel." @default.
- W2382813715 created "2016-06-24" @default.
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- W2382813715 date "2010-01-01" @default.
- W2382813715 modified "2023-09-23" @default.
- W2382813715 title "Topological Study on Quantum Chemistry and Electronic Density Decomposition Reaction of CH_3NO_2 and CH_3ONO" @default.
- W2382813715 hasPublicationYear "2010" @default.
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