Dear Colleague,
by definition the electron affinity is
E(neutral)-E(anion)
and
Potential de ionization
is
E(cation)-E(neutral).
So, you
need to evaluate the energy of the neutral,
cation and
anion molecule.
Giving an example for thymine you can
give the input file
#p B3LYP/6-31+G(d,p)
opt freq
opt
0
1
geometry
-------------------------------------
for the
anion
#p B3LYP/6-31+G(d,p) opt freq
opt
-1
2
geometry
-----------------------------------
anf for the cation
#p B3LYP/6-31+G(d,p) opt freq
opt
+1 2
geometry
-------------------------------------
It should give the
value of 8.73 eV for
Potential de ionization
and 0.152 for the
electron affinity.I dont know how to calculate trhe
electronegative.
Flavio
From: mohamed med m.maatallah_+_ucam.ac.ma
<owner-chemistry~!~ccl.net>
To: "Sousa, Flavio Fortes Ramos " <ffrsousa~!~yahoo.com>
Sent: Wednesday, January 11, 2012 12:10 PM
Subject: CCL:G: How to calculate
ionization potential, electron affinity
Sent to CCL by: "mohamed med" [m.maatallah(~)
ucam.ac.ma]
dear collegues I am
wondering How to calculate ionization potential, electron affinity and electro
negativity values from Gaussian output files and suggest me the desired key word
in order to calculate these values from output file.
Thanks in
advance
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