화학공학소재연구정보센터
Journal of Chemical Physics, Vol.117, No.4, 1536-1543, 2002
A theoretical study of ozone isotopic effects using a modified ab initio potential energy surface
A modified ab initio potential energy surface (PES) is used for calculations of ozone recombination and isotopic exchange rate constants. The calculated low-pressure isotopic effects on the ozone formation reaction are consistent with the experimental results and with the theoretical results obtained earlier [J. Chem. Phys. 116, 137 (2002)]. They are thereby relatively insensitive to the properties of these PES. The topics discussed include the dependence of the calculated low-pressure recombination rate constant on the hindered-rotor PES, the role of the asymmetry of the potential for a general X+YZ reaction (Ynot equalZ), and the partitioning to form each of the two recombination products: XYZ and XZY.