Quantum-mechanical calculations on termolecular association reactions XY+Z+M -> XYZ+M: Application to ozone formation

Journal article

Quantum mechanical (QM) treatment of three-body association reactions XY+Z+M→XYZ+M, which involved the formation of a long-lived complex was presented. The method was implemented to assess quantum isotopic effects on ozone formation through the deactivation scheme, and performed rate constant calculations for a range of ozone isotopomers. A strong selectivity in vibrational state-to-state cross sections was found for the deactivation of ozone during the collisional energy transfer process with argon. QM treatment accounted for the high sensitivity of stabilization rate constants with respect to the isotopic composition of ozone.

Authors: Charlo, D; Clary, D

• Publication status: Published
• Journal: JOURNAL OF CHEMICAL PHYSICS
• Volume: 117
• Issue: 4
• Pages: 1660-1672
• Publication date: 2002-07-22
• DOI: 10.1063/1.1485069
• ISSN: 0021-9606
• Language: English