Table 2. Force Field Parameters for OH–a.
| model | qO/[e] | qH/[e] | qOH | σOO/[Å] | ϵOO/kB/[K] | σHH/[Å] | ϵHH/kB/[K] |
|---|---|---|---|---|---|---|---|
| FF1 | –1.2181 | +0.4681 | –0.75 | 3.65 | 30.19 | 1.443 | 22.13 |
| FF2 | –1.3805 | +0.5305 | –0.85 | 3.85 | 30.19 | 1.443 | 22.13 |
| FF3 | –1.0500 | +0.3000 | –0.75 | 3.55 | 30.19 | 1.443 | 22.13 |
| FF4 | –0.9750 | +0.2250 | –0.75 | 3.45 | 30.19 | 1.443 | 22.13 |
a
The bond length of O–H is set to 0.98 Å. For all models, the sigma for H (σHH) is set to 1.443 Å.52 The Lennard-Jones ϵ parameters for O and H (ϵOO/kB, ϵHH/kB) are based on refs (52) and (56) and are set to 30.19 and 22.13 K, respectively, for all the models. The FF1 force field for OH– is recommended.