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Author(s):   Zhou, C.W.; Li, Z.R.; Liu, C.X.; Li, X.Y.
Title:   An ab initio/Rice-Ramsperger-Kassel-Marcus prediction of rate constant and product branching ratios for unimolecular decomposition of propen-2-ol and related H+CH2COHCH2 reaction
Journal:   J. Chem. Phys.
Volume:   129
Page(s):  
Year:   2008
Reference type:   Journal article
Squib:   2008ZHO/LI234301

Reaction:   CH2=C(OH)-CH2· + CH4 + H2C=C=O
Reaction order:   2
Temperature:   700 - 3000 K
Pressure:  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 rate constants were calculated using RRKM and master equation. Rate constants were calculated for a wide range of temperatures and for two pressures: 1 atm and 100 atm. However, no Arrhenius expressions are given for the k(T) dependences. Instead, rate constants for individual channels are presented in a graphical format.

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