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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 + ·OH → Products
Reaction order:
2
Temperature:
200 - 2500
K
Pressure: 2.67E-3 - 1.01 bar
Rate expression:
no rate data available
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is pressure dependent
Comments:
Reaction potential energy surface was studied using quantum chemistry and reaction channels were analyzed. Rate constants were calculated using transition state theory and RRKM. No Arrhenius expressions are given. Instead, channel-specific and overall k(T) dependences at individual pressures are presented in a graphical format.
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