Graph Theory in Molecular Modeling The Hückel method: using adjacency lists to determine electron density Graph Theory in Chemistry Fullerenes are complex polyhedra The number of pentagon-pentagon adjacencies help separate stable and unstable isomers.
The Hückel method: using adjacency lists to determine electron density
* This requires solving the Schrödinger equation for a specific Hamiltonian, so I’m not going to cover it. If you’re curious, I can direct you to instructional sources.
Hückel made it easier (an approximation):
Now, we don’t need to even understand the form of the Hamiltonian (h), much less how it works.