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2008•Journal of Sichuan Normal UniversityRequires access

Theoretical Study on Reaction between O(~3P) and CH_2CHF

XU Jian-hua

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Abstract

By means of the density functional theory(DFT) method,the reaction between O(3P) and CH2CHF has been studied.The geometries for the reactants,products,intermediates and transition states have been completely optimized at B3LYP/6-311++G(d,p),B3LYP/6-311++G(3df,3pd) computational levels.The single point energy has also been calculated at UQCISD(T)/6-311++G(2df,2pd) level.All the transition states have been verified by the vibrational analyses and the internal reaction coordinate(IRC) calculations.The mechanism of the reaction has been confirmed.The result shows the main products of the reaction O(3P)+CH2CHF are CH2CFO and H.

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What this paper is about

By means of the density functional theory(DFT) method,the reaction between O(3P) and CH2CHF has been studied.The geometries for the reactants,products,intermediates and transition states have been completely optimized at B3LYP/6-311++G(d,p),B3LYP/6-311++G(3df,3pd) computational levels.The single point energy has also been calculated at UQCISD(T)/6-311++G(2df,2pd) level.All the transition states have been verified by the vibrational analyses and the internal reaction coordinate(IRC) calculations.The mechanism of the reaction has been confirmed.The result shows the main products of the reaction O(3P)+CH2CHF are CH2CFO and H.

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Available abstract

By means of the density functional theory(DFT) method,the reaction between O(3P) and CH2CHF has been studied.The geometries for the reactants,products,intermediates and transition states have been completely optimized at B3LYP/6-311++G(d,p),B3LYP/6-311++G(3df,3pd) computational levels.The single point energy has also been calculated at UQCISD(T)/6-311++G(2df,2pd) level.All the transition states have been verified by the vibrational analyses and the internal reaction coordinate(IRC) calculations.The mechanism of the reaction has been confirmed.The result shows the main products of the reaction O(3P)+CH2CHF are CH2CFO and H.

Key concepts: Transition state, Density functional theory, Reaction mechanism, Chemistry, Reaction coordinate, Computational chemistry, Physical chemistry, Single point

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