Table 1. Comparison of internal conversion rates obtained from a first-order irreversible population model for B → Qx, Qx → Qy, and B → Qy pathways.
Mol. |
B ⟶ Qx |
Qx ⟶ Qy |
B ⟶ Qy | ||
---|---|---|---|---|---|
k1 (fs−1) | τ1 (fs) | k2 (fs−1) | τ2 (fs) | τtot (fs) | |
ChlA | 0.0101 | 99.2 ± 1.1 | 0.00781 | 128 ± 2 | 227 ± 3 |
ChlB | 0.0173 | 57.9 ± 1.4 | 0.00481 | 208 ± 3 | 267 ± 4 |
Populations of specific excited states were averaged from 500 trajectories in the NA-ESMD simulations. Error bars represent the standard deviation from a convergence check on unique combinations of the NA-ESMD excited states trajectories.