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《Journal of Shaanxi University of Technology(Natural Science Edition)》 2015-06
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Theoretical studies of the H_2O_2+ HS reaction mechanism and rate constants in the gas phase

WANG Rui;AN Yi-ming;CHEN Jia;YANG Chen;ZHANG Peng;XU Hui;Shaanxi Province Key Laboratory of Catalytic Fundamentals & Applications,School of Chemistry and Environment Science,Shaanxi University of Technology;Hanzhong City Product Quality Supervision and Inspection;  
The reaction mechanism and rate constant between the H_2O_2+ HS reaction has been investigated theoretically at the CCSD( T) / aug-cc-p VTZ / / B3 LYP /6-311 + G( 2df,2p) level of theory. The results show that the H_2O_2+ HS reaction has two kinds of reaction channels depending on how the H_2O_2 radical approached HS,corresponding to the formation of HO_2+ H_2S( Channel R1) and HSOH + OH( Channel R2).The apparent activation energy for Channel R1 and Channel R2 is close to each other,corresponding to14. 25 ~ 15. 40 kcal / mol and 13. 91 kcal / mol. Additionally,to estimate the importance of the two processes in the atmosphere,rate constants of Channels R1 and R2 are evaluated using the conventional transition state theory with Wigner tunneling correction. The result shows that the rate constant of Channel R1 is 2. 43 × 10- 21~4. 20 × 10- 20cm3/( molecule·s),which is much larger by 2 ~ 4 orders of magnitude than the corresponding value of Channel R2,indicating that almost only the Channel of R1 reaction takes place in the calculation of temperature range under atmospheric conditions.
【Fund】: 陕西理工学院科研基金资助项目(SLGQD13(2)-3;SLGQD13(2)-4)
【CateGory Index】: O643.1
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