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The DFT study of C_3H~++N gas reaction

Niu Xiao

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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.

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What this paper is about

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.

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Available 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.

Key concepts: Gas phase, Reaction mechanism, Density functional theory, Chemistry, Potential energy surface, Physical chemistry, Computational chemistry, Molecule

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