Table 2. Force Field Parameters of OPC and Some Common Rigid Models, Where σLJ = (ALJ/BLJ)1/6 and ϵLJ = BLJ2/(4ALJ)a.
| q [e] | l [Å] | z1 [Å] | Θ [deg] | σLJ [Å] | ϵLJ [kJ/mol] | |
|---|---|---|---|---|---|---|
| EXP(gas) | NA | 0.9572 | NA | 104.52 | NA | NA |
| TIP3P | 0.417 | 0.9572 | NA | 104.52 | 3.15061 | 0.6364 |
| TIP4PEw | 0.5242 | 0.9572 | 0.125 | 104.52 | 3.16435 | 0.680946 |
| TIP5P | 0.241 | 0.9572 | NA | 104.52 | 3.12 | 0.6694 |
| SPC/E | 0.4238 | 1.0 | NA | 109.47 | 3.166 | 0.65 |
| OPC | 0.6791 | 0.8724 | 0.1594 | 103.6 | 3.16655 | 0.89036 |
a
For comparison, water molecule geometry in the gas phase is also included.