Table 1. Compilation of Input Parameters Used to Construct the Candidate Analytical Expressions for ΔΦMol.
| name | description |
|---|---|
| a,b | unit cell side lengths |
| dmin | minimum distance between atoms of periodic replicas of adsorbate molecules |
| ρ | dipole density (number of molecules per area) |
| CΣ | infinite sum of cubed reciprocal distances ri from a molecule to all its neighbors: CΣ = ∑iri–3. |
| εHOMO, εLUMO | orbital energies of the isolated molecule |
| IP, EA | vertical IP and EA of the isolated molecule |
| μz | z-component of the single molecule dipole moment in vacuum |
| αzz | molecular polarizability along the direction of the dipole moment |