화학공학소재연구정보센터
Chemical Physics Letters, Vol.417, No.4-6, 345-350, 2006
Theoretical study and rate constants calculation for the ClCH2OH+Clreaction
By means of dual-level direct dynamics method, the multiple channel reaction CICH2OH + C1 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 ClH2OH, CICHOH, and CICH2O 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. (c) 2005 Elsevier B.V. All rights reserved.