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2006•Journal of Sichuan Normal UniversityRequires access

Theoretical Study on Reaction between COS and OH

XU Jian-hua

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Abstract

By means of the density functional theory and G3 method,the reaction between COS and OH radical has been studied.The geometries for the transition states,intermediates,reactants and the products have been completely optimized at B3LYP/6-31G~*,B3LYP/6-311~(++)G ~(**) and G3 computational levels.All the transition states have been verified by the vibrational analyses and the internals reaction coordinate calculations.Therefore,the results of this theoretical study indicate that the products of the reaction are CO and SOH.

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What this paper is about

By means of the density functional theory and G3 method,the reaction between COS and OH radical has been studied.The geometries for the transition states,intermediates,reactants and the products have been completely optimized at B3LYP/6-31G~*,B3LYP/6-311~(++)G ~(**) and G3 computational levels.All the transition states have been verified by the vibrational analyses and the internals reaction coordinate calculations.Therefore,the results of this theoretical study indicate that the products of the reaction are CO and SOH.

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Available abstract

By means of the density functional theory and G3 method,the reaction between COS and OH radical has been studied.The geometries for the transition states,intermediates,reactants and the products have been completely optimized at B3LYP/6-31G~*,B3LYP/6-311~(++)G ~(**) and G3 computational levels.All the transition states have been verified by the vibrational analyses and the internals reaction coordinate calculations.Therefore,the results of this theoretical study indicate that the products of the reaction are CO and SOH.

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

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