CCL: What it is the correlation between different ionization potentials
- From: Arvydas Tamulis <tamulis,,mserv.itpa.lt>
- Subject: CCL: What it is the correlation between different
- Date: Tue, 5 Sep 2006 19:13:39 +0300 (EEST)
Sent to CCL by: Arvydas Tamulis [tamulis_+_mserv.itpa.lt]
Usually we obtain quantum mechanically (QM) the ionization potentials
which corresponds well with the experimental data of ionization
of He(I) UV photoelectron (PE) measurements.
For example, my last year obtained ionization potential using
Koopmans' theorem approximation for guanine is equal to -4.82 eV
(calculations were performed with PBEPBE/6-31+G(2p,2d) method).
I see that biologists (see example: K. Sugden, B. Martin, Environ
Health Perspect. 2002 October; 110(Suppl 5): 725728.) are
using data of oxidation potential versus to the normal hydrogen
In this article reference  the ionization potential for guanine
is equal to -1.29 V.
My question is what it is the correlation between values of these two
experimental measurements: He(I) UV photoelectron (PE) and oxidation
potential versus to the normal hydrogen electrode? How to transform our
obtained QM results to the experimentally observed oxidation potential
versus to the normal hydrogen electrode?
With best regards,