RRKM calculations partition function

For more complicated reactions, RRKM theory can be applied, using the statistical mechanical partition functions calculated within the BAC-MP4 method. ... [Pg.34]

TST calculations apply in the high-pressure hmit pressure-dependent reactions can be analyzed via more complex kinetic analyses such as Pace—Ramsperger—Kassel—Marcus (PJkKM) theory. The RRKM theory is used to model the energy transfer in the transition state (or activated complex) of a molecule, using statistical mechanical methods that describe the density of energy states, which depend upon the vibrational and rotational partition functions for the molecule. [Pg.110]