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Author(s):   Kerkeni, B.; Clary, D.C.
Title:   Kinetic isotope effects in the reactions of D atoms with CH4, C2H6, and CH3OH: Quantum dynamics calculations
Journal:   J. Phys. Chem. A
Volume:   108
Page(s):   8966 - 8972
Year:   2004
Reference type:   Journal article
Squib:   2004KER/CLA8966-8972

Reaction:   CH3OH + D → Products + HD
Reaction order:   2
Temperature:   400 K
Rate expression:   2.07x10-14 [cm3/molecule s]
Category:  Theory
Data type:   Other theoretical
Comments:   The rate coefficient calculation involved treating the quantum dynamics explicitly for bonds being broken and formed with a potential energy surface obtained from ab initio calculations (MP2 for geometry optimizations and vibrational frequencies, CCSD(T) for points on reduced dimensionality surface).

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