Chemical Physics Letters, Vol.376, No.3-4, 465-474, 2003
Reaction enthalpies and activation energies of two important reactions in flame suppression by CF3Br
Reaction enthalpies and activation energies of the reactions: CF3Br --> CF3 + Br and CF3Br + H --> CF3 + HBr, were calculated at near state-of-the-art level, and compared with available experimental values and values employed in kinetic modelling of flame suppression. An ab initio strategy for evaluating reliable reaction enthalpies and activation energies for reactions considered in kinetic modelling of fire inhibition is recommended. (C) 2003 Elsevier B.V. All rights reserved.