Biomedical Engineering Reference
In-Depth Information
Figure 17.2
The HOMO of
L
-phenylanine
Figure 17.3
The LUMO of
L
-phenylanine
17.3 Properties
Once the wavefunction has been determined, then various molecular properties can be
calculated. My final section of standard output shows a selection of molecular electric
moments. The so-called 'quadrupole moment' diagonal elements do not sum to zero which
gives the game away; they are actually second moments.
Such properties are often called
primary
properties because their electronic part can be
obtained directly from the wavefunction Ψ
el
n
Ψ
el
dτ
X
X
i
=
Ψ
el
(17.1)
i
=
1
