M.O. diagram for HF using HyperChem 5.0 - after doing a molecular mechanics
geometry optimization using mm+ and a semi-empirical calculation using
pm3.
|
M.O. diagram for HF
|
Expanded View
|
|
|
HOMO for HF - p nonbonding orbitals from
the F atom. Note the M.O. looks like a p-orbital.
LUMO for HF - s* antibonding
orbital.
