Monte Carlo rate constants and lifetime distributions for H-C≡C-H, H-O≡C-C1, and Cl-C≡C-Cl at 200 kcal/mole were determined by classical trajectories. The Monte Carlo rate constants agree to within 30% of the RRKM prediction. Energy randomization is faster in Cl-C≡C-Cl than in H-C≡C-H and H-C≡C-Cl. An analysis of nonrandom lifetime distributions indicates that energy randomization is complete by 10 -12 sec. for each of the molecules. Comparisons are made between our results and other unimolecular studies.
|Number of pages||17|
|Journal||The Journal of Chemical Physics|
|State||Published - 1974|