Direct ab initio dynamics studies of hydrogen abstraction reaction: F+CH3CN -> HF+CH2CN

The hydrogen abstraction reaction F + CH3CN --> HF + CH2CN has been studied by direct dynamics method. The potential energy surface information is obtained at the MP2/6-311 + G (d,p) level of theory. Energies along the minimum energy path are improved by QCISD (T) calculations. The reaction thermal rate constants for the temperature range 200-2000 K are calculated by TST, TST/Wigner, TST/ZCT and TST/SCT methods. The results indicate that the energy barrier is thin and the tunnel effect is very important for the title reaction. Good agreement with experimental value is found for the rate constant at 300 K. (C) 2004 Elsevier B.V. All rights reserved