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2002•Journal of Sichuan UniversityRequires access

The Study of the Reaction Mechanism for the CH_3+O_3 Reaction

Xu Bo

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Abstract

The geometries of reactants,transition states,intermediates and products of the radical CH 3 and ozone reaction have been optimized using ab initio MP2 method at 6 311++G ** level.The transition states and intermediates along the pathway were verified by frequency analysis.The energy of each stationary point on the potential enery surface was computed at the same level. The results show the CH 3+O 3 reaction is strongly exothemic.

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What this paper is about

The geometries of reactants,transition states,intermediates and products of the radical CH 3 and ozone reaction have been optimized using ab initio MP2 method at 6 311++G ** level.The transition states and intermediates along the pathway were verified by frequency analysis.The energy of each stationary point on the potential enery surface was computed at the same level. The results show the CH 3+O 3 reaction is strongly exothemic.

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Available abstract

The geometries of reactants,transition states,intermediates and products of the radical CH 3 and ozone reaction have been optimized using ab initio MP2 method at 6 311++G ** level.The transition states and intermediates along the pathway were verified by frequency analysis.The energy of each stationary point on the potential enery surface was computed at the same level. The results show the CH 3+O 3 reaction is strongly exothemic.

Key concepts: Transition state, Reaction mechanism, Potential energy surface, Stationary point, Ab initio, Computational chemistry, Chemistry, Reaction intermediate

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