دانلود مقاله : Computational study on the radical reaction C4H + C4H10

چکیده : 

The first theoretical study of the radical reaction C4H + C4H10 is presented. The geometries and harmonic

vibrational frequencies of all the stationary points are obtained at the MP2/6-311G** level of theory. Three

hydrogen abstraction channels are identified and the minimum energy paths (MEPs) are presented in the

work. The calculated results reveal that there exists a reactant complex for each hydrogen abstraction

channel which exhibits the nature of van der Waals complex. A dual-level direct dynamics method is

employed to calculate the rate coefficients of the title reaction. The rate coefficients for all the reaction

channels are evaluated in the temperature range of 200–500 K using the conventional transition state

theory and the variational transition state theory. The branching ratio of the title reaction is plotted

and the calculated results illustrate that reaction channel R3 contributes the most part to the overall reaction.

The comparison between theoretical and experimental results is discussed and exhibits best agreement.

The fitted three-parameter Arrhenius expression of the rate coefficients for the reaction is provided

for the convenience of future experimental measurement