From the multiple-well master equation to phenomenological rate coefficients:: Reactions on a C3H4 potential energy surface

Using various forms of electronic-structure theory to characterize the important features of the potential energy surface, RRKM theory to calculate microcanonical rate coeffients, and several formulations of the master equation to predict phenomenological rate coefficients, we have studied a number of reactions that occur on the C3H4 potential. We discuss the results in some detail and compare them with experiment when possible. Generally, the agreement with experiment is excellent. Multiple-well effects are emphasized throughout the discussion. We cast our results in the form of modified Arrhenius functions for use in chemical kinetics modeling.