Collect. Czech. Chem. Commun. 1987, 52, 535-540

Quasiclassical trajectory study of the CH2 + O2 reaction

Ján Urban, Viliam Klimo and Jozef Tiňo

Polymer Institute, Centre of Chemical Research, Slovak Academy of Sciences, 842 36 Bratislava


The reaction of atomic oxygen formation from methylene and O2 reactants was studied on the LEPS surface with Sato parameters determined by fitting ab initio points of the triplet reaction hypersurface. Besides the rate constant obtained from the analysis of classical trajectories, dynamic characteristics of the reaction have been determined.