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Journal of Zhejiang University SCIENCE A 2009 Vol.10 No.9 P.1327~1333

http://doi.org/10.1631/jzus.A0820787


A quantum chemistry study on reaction mechanisms of SO2 with O3 and H2O2


Author(s):  Shu-dong JIANG, Zhi-hua WANG, Jun-hu ZHOU, Zheng-cheng WEN, Ke-fa CEN

Affiliation(s):  State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027, China

Corresponding email(s):   wangzh@zju.edu.cn

Key Words:  Sulfur dioxide, Ozone, Hydrogen peroxide, Reaction mechanism, Rate constant, Quantum chemistry


Shu-dong JIANG, Zhi-hua WANG, Jun-hu ZHOU, Zheng-cheng WEN, Ke-fa CEN. A quantum chemistry study on reaction mechanisms of SO2 with O3 and H2O2[J]. Journal of Zhejiang University Science A, 2009, 10(9): 1327~1333.

@article{title="A quantum chemistry study on reaction mechanisms of SO2 with O3 and H2O2",
author="Shu-dong JIANG, Zhi-hua WANG, Jun-hu ZHOU, Zheng-cheng WEN, Ke-fa CEN",
journal="Journal of Zhejiang University Science A",
volume="10",
number="9",
pages="1327~1333",
year="2009",
publisher="Zhejiang University Press & Springer",
doi="10.1631/jzus.A0820787"
}

%0 Journal Article
%T A quantum chemistry study on reaction mechanisms of SO2 with O3 and H2O2
%A Shu-dong JIANG
%A Zhi-hua WANG
%A Jun-hu ZHOU
%A Zheng-cheng WEN
%A Ke-fa CEN
%J Journal of Zhejiang University SCIENCE A
%V 10
%N 9
%P 1327~1333
%@ 1673-565X
%D 2009
%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.A0820787

TY - JOUR
T1 - A quantum chemistry study on reaction mechanisms of SO2 with O3 and H2O2
A1 - Shu-dong JIANG
A1 - Zhi-hua WANG
A1 - Jun-hu ZHOU
A1 - Zheng-cheng WEN
A1 - Ke-fa CEN
J0 - Journal of Zhejiang University Science A
VL - 10
IS - 9
SP - 1327
EP - 1333
%@ 1673-565X
Y1 - 2009
PB - Zhejiang University Press & Springer
ER -
DOI - 10.1631/jzus.A0820787


Abstract: 
reaction mechanisms of SO2 with O3 and H2O2 were investigated using quantum chemistry ab initio methods. Structures of all reactants, products, and transition states were optimized at the B3LYP/6-311G+(3df,2p) level, and energy calculations were made at the G2M level. SO2 reactions with O3 and H2O2 occurred by O-abstraction and OH-abstraction by SO2, respectively, at length forming SO3+O2 (3Σg) and H2SO4. For SO2+O3 reactions the barrier height was predicted to be 9.68 kcal/mol with a rate constant of 3.61×10−23 cm3/(molecule·s) at 300 K, which is below the experimental upper limit. The rate constant predicted for this reaction accords well with the one provided by National Institute for Standards and Technology (NIST) in 250~500 K. For SO2+H2O2 reactions the barrier height was predicted to be 62.39 kcal/mol with a rate constant of 2.48×10−61 cm3/(molecule·s) at 300 K.

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