NF3+N=NF2+NF rate constant calculated using TST with simple tunneling correction

In this work, we present the rate constants, with the Wigner and Eckart tunneling corrections and the minimum energy path calculated with our own code for the NF3 + N = NF2 + NF gas-phase reaction, over the temperature range of 200-4000 K. The information about equilibrium geometries, frequencies and the potential energies for reactant, products and saddle point are obtained from accurate electronic structure calculation. The rate constant at the Arrhenius form, using Eckart tunneling correction is k(T) = 1.7147 X 10(7)T(1.9701)exp(-30043/RT). (c) 2006 Elsevier B.V. All rights reserved.