A theoretical study of the unimolecular decomposition of difluorochloromethane.

Nonempirical quantum-chemical calculations have been performed in the 4-31G basis on the equilibrium geometry and vibrational frequencies of difluorochloromethane, as well as on the transition state in the decomposition CHFCl→CF+HCl. The potentialenergy surface has been constructed and a simplified 1D dynamic model has been formulated for the reaction, which is based on dividing the degrees of freedom into active (dynamic) and adiabatic ones. Measurements on the reaction kinetics have been analyzed from calculations on the rate constant from the RRKM theory and within the framework of the 1D model. [ABSTRACT FROM AUTHOR]