Table 2. Experimental BFs Determined for the O(3P) + C6H6 and O(1D) + C6H6 Reactions at Ec = 8.2 kcal/mol, as Obtained from Table 1 (See the Text), Compared to the BFs Predicted by RRKM/ME Calculations on the Coupled Triplet/Singlet PESs at Ec = 8.2 kcal/mola.
BFs |
||||||
---|---|---|---|---|---|---|
reactants | primary products | PES involved | CMB exptb | RRKM/MEb | lit. exptc,d | RRKM/MEe |
O(3P) + C6H6 | C6H5O + H | triplet | 0.48 ± 0.15 | 0.26 | 0.33 ± 0.13c | 0.46 |
C6H5O + H | singlet via ISC | 0.18 ± 0.09 | 0.15 | 0.13 | ||
C5H6 + CO | singlet via ISC | 0.32 ± 0.14 | 0.59 | 0.33 ± 0.08c | 0.14 | |
phenol | singlet via ISC | 0.02 ± 0.01 | 0 | 0.33 ± 0.08c | 0.27 | |
O(1D) + C6H6 | C6H5O + H | singlet | 0.04 ± 0.02 | minord | ||
C5H6 + CO | singlet | 0.34 ± 0.10 | minord | |||
C5H5 + CO + H | singlet | 0.62 ± 0.15 | dominantd |
The experimental uncertainties vary between 25% and 50% depending on the reactive channel.
This work, Ec = 8.2 kcal/mol.
For the O(3P) reaction, the BFs estimated in experimental kinetic work at 900 K and 4 Torr24 are reported and compared with our RRKM/ME predictions.
For the O(1D) reaction, the experimental BFs are compared with those estimated from previous experimental pulsed CMB work at Ec = 10 kcal/mol.51
This work, 900 K and 4 Torr.