|
Size: 1583
Comment:
|
Size: 1638
Comment:
|
| Deletions are marked like this. | Additions are marked like this. |
| Line 1: | Line 1: |
| ## page was renamed from ajm/potentials/water-methane |
Contents
Water-Methane Potentials
Anisotropic water-methane potential Anisotropic exchange-repulsion terms on all sites. Rank 4 electrostatic model. L3 damped polarisation model. $C_{12}$ isotropic damped dispersion model.
Isotropic water-methane potential with tetrahedral charge arrangement on water Isotropic exchange-repulsion terms only. Electrostatics described using 5 charge sites on water with the extra charges close to lone-pair sites and ISA charges for methane. L1 undamped isotropic polarisation model scaled by prefactor. $C_{12}$ isotropic damped dispersion model.
Isotropic water-methane potential with SAPT5s charge arrangement on water Isotropic exchange-repulsion terms only. Electrostatics described using 5 charge sites on water as used in the SAPT5s poential and ISA charges for methane. L1 undamped isotropic polarisation model. $C_{12}$ isotropic damped dispersion model.
Isotropic water-methane potential with SAPT5s charge arrangement on water and non-polarisable methane Isotropic exchange-repulsion terms only. Electrostatics described using 5 charge sites on water as used in the SAPT5s poential and ISA charges for methane. L1 undamped isotropic polarisation model on water. $C_{12}$ isotropic damped dispersion model.