Abstract
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.
Original language | English |
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Pages (from-to) | 4700-4716 |
Number of pages | 17 |
Journal | The Journal of Chemical Physics |
Volume | 61 |
Issue number | 11 |
State | Published - 1974 |