ScholarLens Back to search
2008•Journal of Shanxi UniversityRequires access

Study on Reaction between CH_3SH with O(~3P) by Density Functional Theory

HU Wu-hong

Open publisher page 0 citations

Abstract

By means of the density functional theory(DFT) methods,the reaction between CH3SH and O(3P) was studied.The geometries for the transition states,intermediates,reactants and the products had been completely optimized at B3LYP/6-31G*,B3LYP/6-311++G**and computational levels.All the transition states was verified by the vibrational analysis and the internals reaction coordinate(IRC) calculations.The relative single-point energies were further calculated at the CCSD(T)/6-311++G** level.The results of this theoretical study indicated that the products of reaction CH3SH with O(3P) were SH3SOH.

About this research paper

What this paper is about

By means of the density functional theory(DFT) methods,the reaction between CH3SH and O(3P) was studied.The geometries for the transition states,intermediates,reactants and the products had been completely optimized at B3LYP/6-31G*,B3LYP/6-311++G**and computational levels.All the transition states was verified by the vibrational analysis and the internals reaction coordinate(IRC) calculations.The relative single-point energies were further calculated at the CCSD(T)/6-311++G** level.The results of this theoretical study indicated that the products of reaction CH3SH with O(3P) were SH3SOH.

Why it matters

A significance statement is not available in the OpenAlex record.

Key contribution

A contribution statement is not available in the OpenAlex record.

Method / approach

Method details are not available in the OpenAlex metadata.

Main findings

Findings are not separately available in the OpenAlex metadata.

Limitations

Limitations are not available in the OpenAlex metadata.

Applications

Application details are not available in the OpenAlex metadata.

Available abstract

By means of the density functional theory(DFT) methods,the reaction between CH3SH and O(3P) was studied.The geometries for the transition states,intermediates,reactants and the products had been completely optimized at B3LYP/6-31G*,B3LYP/6-311++G**and computational levels.All the transition states was verified by the vibrational analysis and the internals reaction coordinate(IRC) calculations.The relative single-point energies were further calculated at the CCSD(T)/6-311++G** level.The results of this theoretical study indicated that the products of reaction CH3SH with O(3P) were SH3SOH.

Key concepts: Density functional theory, Transition state, Reaction coordinate, Computational chemistry, Chemistry, Thermodynamics, Physical chemistry, Materials science

Related papers

Related paper 1Related paper 2Related paper 3
Back to paper searchBrowse research topicsOriginal source
Study on Reaction between CH_3SH with O(~3P) by Density Functional Theory — Research Paper | ScholarLens