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Theoretical study on reaction between COS and O(~3P)

HU Wu-hong

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Abstract

The reaction between COS and O(3P) had been studied by means of the density functional theory (DFT) and G3B3 methods. The geometries for the transition states,intermediates, reactants and the products had been completely optimized at B3LYP/6-31G~*, B3LYP/6-311~(++)G~(**) and G3B3 computational levels.The transition states and reaction mechanism had been confirmed by the vibrational analysis and the internals reaction coordinate (IRC) calculations.The results obtained indicate that the main products of COS reaction with O(~3P) are CO and SO,respetively.

About this research paper

What this paper is about

The reaction between COS and O(3P) had been studied by means of the density functional theory (DFT) and G3B3 methods. The geometries for the transition states,intermediates, reactants and the products had been completely optimized at B3LYP/6-31G~*, B3LYP/6-311~(++)G~(**) and G3B3 computational levels.The transition states and reaction mechanism had been confirmed by the vibrational analysis and the internals reaction coordinate (IRC) calculations.The results obtained indicate that the main products of COS reaction with O(~3P) are CO and SO,respetively.

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Available abstract

The reaction between COS and O(3P) had been studied by means of the density functional theory (DFT) and G3B3 methods. The geometries for the transition states,intermediates, reactants and the products had been completely optimized at B3LYP/6-31G~*, B3LYP/6-311~(++)G~(**) and G3B3 computational levels.The transition states and reaction mechanism had been confirmed by the vibrational analysis and the internals reaction coordinate (IRC) calculations.The results obtained indicate that the main products of COS reaction with O(~3P) are CO and SO,respetively.

Key concepts: Transition state, Density functional theory, Reaction mechanism, Chemistry, Computational chemistry, Reaction conditions, Mechanism (biology), Reaction coordinate

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