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- W2377835484 abstract "The mechanism of the C_(3)H~(+)+N reaction in gas phase has been studied at QCISD(T)/6-311++G~(**)//B3LYP/6-311G~* level using density functional theory.The possible channel leading to the lowest-lying product C_(3)H~(+)+H and the potential energy surface have obtained.The results showed that the whole reaction comes though many courses,and C_(3)H~(+)+H(P2) is lowest products.Among the reaction paths proposed, channels 3:R→IM2→TS4→IM6→TS6→IM8→P2 is the probable path." @default.
- W2377835484 created "2016-06-24" @default.
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- W2377835484 date "2005-01-01" @default.
- W2377835484 modified "2023-09-24" @default.
- W2377835484 title "The DFT study of C_3H~++N gas reaction" @default.
- W2377835484 hasPublicationYear "2005" @default.
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