Ab Initio Study of Radical Reactions: Role of Coupled Internal Rotations on the Reaction Kinetics (III)

V. Van Speybroeck, D. Van Neck, M. Waroquier
Journal of Physical Chemistry A
106 (38), 8945-8950


The reaction kinetics of two radical reactions that are important for coke formation during the thermal cracking of hydrocarbons is studied by transition-state theory. It is investigated how coupled internal rotations influence the partition functions of molecules with several torsional motions and the reaction kinetics involving such molecules. This is done by applying a general scheme, which is able to treat various rotating tops without restrictions on the symmetry of the rotating parts.