The TAE atomic surfaces
Our atomic surface S consists of
- the interatomic surfaces, defined by the zero flux condition:
everywhere on S,
where n is a unit vector normal to the surface S
- and the the external van der Waals surfaces, defined by the r(r) = 0.002 e/au3 isosurface.
This serves to keep the atoms finite in extent and roughly corresponds to the van der Waals surfaces of atoms.
We can then speak of surface property descriptors of atoms in a molecule.