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Author(s):   Rudic, S.; Murray, C.; Harvey, J.N.; Orr-Ewing, A.J.
Title:   On-the-fly ab initio trajectory calculations of the dynamics of Cl atom reactions with methane, ethane and methanol
Journal:   J. Chem. Phys.
Volume:   120
Page(s):   186 - 198
Year:   2004
Comments:   No reaction rate data are reported.
Reference type:   Journal article
Squib:   2004RUD/MUR186-198

Reaction:   CH3OH + Cl(·)CH2OH + HCl
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Other theoretical
Comments:   The dynamics of the title reaction was studied by calculation of quasi-classical trajectories, with computation of potential energies and gradients only at the geometries through which the trajectories pass. The majority of potential energy calculations performed at the HF/6-31G level of theory and a minority are computed at the MP2/6-311G(d,p) level. Energy disposal and reaction probabilities are discussed.

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