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2005•Journal of Southwest China Normal UniversityRequires access

THEORETICAL Studies on the Mechanism of CS_2 and OH Radicals Reaction

HU Wu-hong

Open publisher page 1 citations

Abstract

By means of the density functional theory (DFT) and G3 methods, the reaction between OH and CS_2 had been studied. The geometries for the transition states and the products had been completely optimized at B3LYP/6-31G*, B3LYP/6-311++G (3df, 3pd) and G3 computaional levels. All the transition states had been verified by the vibrational analysis and the internals reaction coordinate calculations. There, the results of this theoretical study indicate that the products of OH radicals reaction with CS_2 were COS and SH.

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What this paper is about

By means of the density functional theory (DFT) and G3 methods, the reaction between OH and CS_2 had been studied. The geometries for the transition states and the products had been completely optimized at B3LYP/6-31G*, B3LYP/6-311++G (3df, 3pd) and G3 computaional levels. All the transition states had been verified by the vibrational analysis and the internals reaction coordinate calculations. There, the results of this theoretical study indicate that the products of OH radicals reaction with CS_2 were COS and SH.

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Available abstract

By means of the density functional theory (DFT) and G3 methods, the reaction between OH and CS_2 had been studied. The geometries for the transition states and the products had been completely optimized at B3LYP/6-31G*, B3LYP/6-311++G (3df, 3pd) and G3 computaional levels. All the transition states had been verified by the vibrational analysis and the internals reaction coordinate calculations. There, the results of this theoretical study indicate that the products of OH radicals reaction with CS_2 were COS and SH.

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

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