Table 1.
Compound | Important Bond Distance (Å) | |||||||||
---|---|---|---|---|---|---|---|---|---|---|
S0 State | S1 State | |||||||||
O1–H1 | O2⋯H1 | Ow⋯H1 | Ow–Hw | O2⋯Hw | O1–H1 | O2⋯H1 | Ow⋯H1 | Ow–Hw | O2⋯Hw | |
3HF | 0.983 | 1.920 | 1.017 | 1.706 | ||||||
3HFW | 1.000 | 2.387 | 1.630 | 0.984 | 1.723 | 1.069 | 2.439 | 1.394 | 1.008 | 1.572 |
Form I | 0.979 | 1.978 | 1.002 | 1.804 | ||||||
Form II | 0.981 | 2.177 | 0.996 | 2.080 | ||||||
Form I-W | 1.009 | 2.390 | 1.585 | 0.977 | 1.808 | 1.030 | 2.415 | 1.503 | 0.978 | 1.903 |
Form II-W | 1.004 | 2.429 | 1.612 | 0.983 | 1.733 | 1.078 | 2.452 | 1.375 | 1.006 | 1.581 |