title: 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: In this comment we discuss briefly the relationship between phenomenological rate constants and the solution to the time-dependent multiple-well master equation. Attention is focused on obtaining rate constants using the CSE (chemically significant eigenmode) method. In particular we describe briefly how to obtain rate constants when one or more of the chemically significant eigenvalues merges with the IEREs (internal energy relaxation eigenvalues).
authors.affiliation: Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439, USA. jamiller@anl.gov
authors.forename: James A
authors.initials: JA
authors.lastname: Miller
authors.forename: Stephen J
authors.initials: SJ
authors.lastname: Klippenstein