Theoretical study and rate constants calculation for the ClCH2OHÂ +Â Cl reaction

By means of dual-level direct dynamics method, the multiple channel reaction ClCH2OH + Cl is studied. The results show that methylene-H-abstraction channel is a major pathway compared with hydroxyl-H-abstraction channel. The optimized geometries and frequencies of the stationary points are calculated at the MP2/6-311G(d,p) level, then single-point energies are further corrected at the MC-QCISD/3 level. The standard enthalpies of formation for ClCH2OH, ClCHOH, and ClCH2O are evaluated at the MC-QCISD/3///MP2 level. Furthermore, with the aid of canonical variational transition state theory including the small-curvature tunneling correction, the rate constants of the title reaction are calculated over a wide temperature range of 240-2000 K. Our results are in good agreement with the available experimental data.