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Chemical Sciences Division
Rudic, S.; Murray, C.; Harvey, J.N.; Orr-Ewing, A.J.|
On-the-fly ab initio trajectory calculations of the dynamics of Cl atom reactions with methane, ethane and methanol
J. Chem. Phys.
186 - 198
No reaction rate data are reported.
CH3OH + ·Cl → (·)CH2OH + HCl
no rate data available
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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