Reply to comment on “Automatic estimation of pressure-dependent rate coefficients” (J. W. Allen, C. F. Goldsmith, and W. H. Green, Phys. Chem. Chem. Phys., 2011, 14, 1131–1155)

Abstract

Sources of error in determining pressure-dependent rate coefficients are discussed in the context of automatic mechanism generation. Often the approximations made in converting the master equations into phenomenological rate coefficients are not the largest source of error. However, in some cases some of the methods are seriously inaccurate. Automation of Miller and Klippenstein’s accurate CSE method, including automatic identification of equilibrated species, would be very helpful.