Open Access
Table 3
Molecular models used in this work.
| Molecule | Force center or charge | Position (Å) | Lennard-Jones parameters Charge |
||||
|---|---|---|---|---|---|---|---|
| X | Y | Z | σ (Å) | ε/k (K) | q (e) | ||
| H2O | O | 0 | 0 | 0 | 3.1589 | 93.199 | – |
| H1 | 0.75695 | 0.58588 | 0 | – | – | 0.5564 | |
| H2 | −0.75695 | 0.58588 | 0 | – | – | 0.5564 | |
| M | 0 | 0.15460 | 0 | – | – | −1.1128 | |
| H2 | H1 | 0.37050 | 0 | 0 | – | – | 0.4664 |
| H2 | −0.37050 | 0 | 0 | – | – | 0.4664 | |
| M | 0 | 0 | 0 | 2.96 | 36.7 | −0.9328 | |
| Na+ | Na | 0 | 0 | 0 | 1.8974 | 808.7 | 1 |
| Cl− | Cl | 0 | 0 | 0 | 4.4172 | 59.3 | −1 |
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