TABLE 3.
Effect of Transition-State Frequency Set on Master Equation Derived Threshold Dissociation Energiesa
| changed frequency (cm−1)
|
||||||||
|---|---|---|---|---|---|---|---|---|
| set | log A | Eo (eV) | ||||||
| I | 15.0 | 20 (63) | b (74) | 30 (100) | 60 (174) | 80 (225) | 90 (449) | 1.12–1.23 |
| 17.5 | 10 (63) | b (74) | 10 (100) | 20 (174) | 20 (225) | 20 (449) | ||
| II | 15.0 | 25 (63) | 35 (74) | 50 (100) | 60 (174) | b (225) | 70 (449) | 1.12–1.24 |
| 17.5 | 10 (63) | 10 (74) | 10 (100) | 20 (174) | b (225) | 30 (449) | ||
| III | 15.0 | 5 (12) | 10 (30) | 15 (47) | b (74) | 20 (82) | 20 (100) | 1.13–1.27 |
| 17.5 | 2 (12) | 3 (30) | 5 (47) | b (74) | 5 (82) | 5 (100) | ||
| IV | 15.0 | 200 (618) | 250 (766) | 400 (999) | 500 (1202) | 200 (1419) | b (2038) | 1.07–1.15 |
| 17.5 | 50 (618) | 90 (766) | 100 (999) | 100 (1202) | 100 (1419) | b (2038) | ||
a
Values in parentheses are reactant frequencies that were varied to produce the transition-state frequency set.
b
Frequency removed as reaction coordinate.