Abstract
An direct kinetics study of the (CH2OH)2 + O(3P) and (CH2OH)2 + H reactions was performed over the temperature range of 300–1500 K. The geometries of all stationary points were optimised at the M06-2X/cc-pVQZ level of theory. The electronic energies were refined by CCSD(T)/CBS and QCISD(T)/cc-pVTZ methods. The rate coefficients were calculated using canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) correction. The results showed that the channels of hydrogen abstraction from the CH2 group were most kinetically favourable at the temperature less than 1300 K and have positive temperature dependence. The OH-transfer channels were ignorable.
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