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Author(s):
Saheb, V.; Alizadeh, M.; Rezaei, F.; Shahidi, S.
Title:
Quantum chemical and theoretical kinetics studies on the reaction of carbonyl sulfide with H, OH and O(P-3)
Journal:
Comput. Theor. Chem.
Volume:
994
Page(s):
25 - 33
Year:
2012
Book Title:
''
Editor:
''
Publisher:
''
Publisher address:
''
Comments:
''
Reference type:
Journal article
Squib:
2012SAH/ALI25-33
Reaction:
COS + O· → CO + SO
Reaction order:
2
Temperature:
200 - 2500
K
Rate expression:
3.49x10-11 [cm3/molecule s] (T/298 K)0.60 e-20200 [J/mole]/RT
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is pressure independent
Comments:
Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
T (K) | k(T) [cm3/molecule s] |
200 |
1.46E-16 |
300 |
1.06E-14 |
400 |
9.58E-14 |
500 |
3.69E-13 |
600 |
9.25E-13 |
700 |
1.81E-12 |
800 |
3.03E-12 |
900 |
4.55E-12 |
1000 |
6.35E-12 |
1100 |
8.38E-12 |
1200 |
1.06E-11 |
1300 |
1.30E-11 |
1400 |
1.56E-11 |
1500 |
1.82E-11 |
1600 |
2.09E-11 |
1700 |
2.37E-11 |
1800 |
2.66E-11 |
1900 |
2.95E-11 |
2000 |
3.24E-11 |
2100 |
3.54E-11 |
2200 |
3.83E-11 |
2300 |
4.13E-11 |
2400 |
4.43E-11 |
2500 |
4.73E-11 |
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