Pressure-Dependent Rate Constant Predictions Utilizing the Inverse Laplace Transform: A Victim of Deficient Input Data

k ( E ) can be calculated either from the Rice-Ramsperger-Kassel-Marcus theory or by inverting macroscopic rate constants k ( T ). Here, we elaborate the inverse Laplace transform approach for k ( E ) reconstruction by examining the impact of k ( T ) data fitting accuracy. For this approach, any inaccuracy in the reconstructed k ( E ) results from inaccurate/incomplete k ( T ) description. Therefore, we demonstrate how an improved mathematical description of k ( T ) data leads to accurate k ( E ) data. Refitting inaccurate/incomplete k ( T ), hence, allows for recapturing k ( T ) information that yields more accurate k ( E ) reconstructions. The present work suggests that accurate representation of experimental and theoretical k ( T ) data in a broad temperature range could be used to obtain k ( T , p ). Thus, purely temperature-dependent kinetic models could be converted into fully temperature- and pressure-dependent kinetic models.