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| [[ajm/potentials/water-methane/aniso| 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. | [[AJMPublic/potentials/start|Back to main Potentials page]] [[AJMPublic/potentials/water-methane/aniso| 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. |
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| [[ajm/potentials/water-methane/isowater5stet|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. | [[AJMPublic/potentials/water-methane/isowater5stet|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. |
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| [[ajm/potentials/water-methane/isowater5ssapt|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. | [[AJMPublic/potentials/water-methane/isowater5ssapt|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. |
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| [[ajm/potentials/water-methane/isowater5ssapt-nonpol|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. | [[AJMPublic/potentials/water-methane/isowater5ssapt-nonpol|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. |
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.