CCL: Ionization potential and Electron affinity of Donor-Acceptor
- From: "Rafal A. Bachorz"
- Subject: CCL: Ionization potential and Electron affinity of
- Date: Wed, 11 Oct 2006 08:34:31 +0200
Sent to CCL by: "Rafal A. Bachorz"
Can anyone tell me how to calculate ionization
potential of donor and
electron affinity of acceptor in donor-acceptor system?
In one journal in have seen, that they mentioned HOMO energy as the
ionization potential of donor and LUMO energy as the electron
affinity of acceptor.
That would be correct from the point of view of Koopmans theorem.
Koopmans theorem sometimes works fine for ionization potentials, but it
is almost always wrong about the electron affinity which is much more
difficult to evaluate.
Is that the correct way of calculating ionization
potential of donor
and electron affinity of acceptor in donor-acceptor system?
I would say that it is a very crude approximation, but perhaps it is
the only one way you can afford the calculation for you systems.
Probaly the most correct way is to use the definition of the
of you interest:
where E_N is the energy of the neutral, E_A is the energy of the anion
and E_C is the energy of the cation.
Have a good day,