From owner-chemistry@ccl.net Thu Jan 12 08:50:00 2012 From: "Flavio Ramos ffrsousa a yahoo.com" To: CCL Subject: CCL:G: How to calculate ionization potential, electron affinity Message-Id: <-46145-120112051616-3785-7/2Bp5XoFy4in1SXN2ckIg]-[server.ccl.net> X-Original-From: Flavio Ramos Content-Type: multipart/alternative; boundary="1555564141-1040745250-1326363311=:42626" Date: Thu, 12 Jan 2012 02:15:11 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Flavio Ramos [ffrsousa[-]yahoo.com] --1555564141-1040745250-1326363311=:42626 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Colleague, =0A=0Aby definition the electron affinity is =0A=0AE(neutra= l)-E(anion)=0Aand Potential de ionization is=0AE(cation)-E(neutral).=0ASo, = you need to evaluate the energy of the neutral,=0Acation and anion molecule= .=0AGiving an example for thymine you can give the input file=0A#p B3LYP/6-= 31+G(d,p) opt freq=0A=0Aopt=0A=0A0 1=0Ageometry=0A=0A----------------------= ---------------=0Afor=A0 the anion=0A=0A#p B3LYP/6-31+G(d,p) opt freq=0A=0A= opt=0A=0A-1 2=0Ageometry=0A=0A-----------------------------------=0Aanf for= the cation =0A#p B3LYP/6-31+G(d,p) opt freq=0A=0Aopt=0A=0A+1 2=0Ageometry= =0A=0A-------------------------------------=0A=0AIt should give the value o= f 8.73 eV for Potential de ionization=0Aand 0.152 for the electron affinity= .=0A=0AI dont know how to calculate trhe electronegative.=0A=0A=0A=0AFlavio= =0A=0A=0A=0A=0A=0A=0A=0A=0A=0A=0A=0A=0A=0A________________________________= =0A From: mohamed med m.maatallah_+_ucam.ac.ma =0A= To: "Sousa, Flavio Fortes Ramos " =0ASent: Wed= nesday, January 11, 2012 12:10 PM=0ASubject: CCL:G: How to calculate ioniza= tion potential, electron affinity=0A =0A=0ASent to CCL by: "mohamed=A0 med"= [m.maatallah(~)ucam.ac.ma]=0Adear collegues I am wondering How to calculat= e ionization potential, electron affinity and electro negativity values fro= m Gaussian output files and suggest me the desired key word in order to cal= culate these values from output file.=0A=0AThanks in advance=0A=0A=0A=0A-= =3D This is automatically added to each message by the mailing script =3D-= =0A= =0A=0Aloo= k up the X-Original-From: line in the mail header.=0A=0AE-mail to subscribe= rs: CHEMISTRY~!~ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/= send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQUEST~!~ccl.net o= r use=0A=A0 =A0 =A0=0A=0ASu= bscribe/Unsubscribe: =0A=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.= shtml=0A=0A=0A=0AJob:= http://www.ccl.net/jobs =0AConferences: http://server.ccl.net/chemistry/an= nouncements/conferences/=0A=0ASearch Messages: http://www.ccl.net/chemistry= /searchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.7.1 error,= check:=0A=A0 =A0 =A0=0A=0ARTFI: http://www= .ccl.net/chemistry/aboutccl/instructions/ --1555564141-1040745250-1326363311=:42626 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Dear Colle= ague,

by definition the electron affinity is

E(neutral)-E(anion)

and Po= tential 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

<= br>

#p B3LYP/6-31+G(d,p) opt freq

opt

0 1
geom= etry

-------------------------------------
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
=0A
=0Aopt
=0A
=0A+1 2
=0Ageometry
-------------------------------------

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 electron= egative.

Flavio

=

=

= From: mohamed med m.maat= allah_+_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 io= nization potential, electron affinity

=0A
Sent to= CCL by: "mohamed med" [m.maatallah(~)ucam.ac.ma]
dear collegues I am wondering How to ca= lculate ionization potential, electron affinity and electro negativity valu= es 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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