Calculation of kinetic constants

Calculations of temperature and pressure dependent kinetic constants are carried out using the Rice-Ramsberger-Kassel-Marcus theory in combination with the basic kinetic equation, RRKM-Master Equation (RRKM-ME), which allows to find the desired dependences with a “kinetic accuracy”, i.e. within a factor of 2 or better, provided that the energies and statistical sums for the molecular systems are reliably calculated from first principles. This problem is solved in the MESS (Master Equation System Solver) software package. The energy values and structural parameters of the compounds are obtained with the help of ab initio high level and accuracy quantum-mechanical methods using the GAUSSIAN and MOLPRO software packages.