From owner-chemistry@ccl.net Fri Apr 8 06:57:00 2011 From: "Ajitha. John aji.john07|a|gmail.com" To: CCL Subject: CCL: preparation energy of EDA Message-Id: <-44317-110408065531-3211-Z14ZLPry3+EE7fzEMGp6rw---server.ccl.net> X-Original-From: "Ajitha. John" Content-Type: multipart/alternative; boundary=e0cb4e6ff80f11241504a066103f Date: Fri, 8 Apr 2011 16:25:23 +0530 MIME-Version: 1.0 Sent to CCL by: "Ajitha. John" [aji.john07[*]gmail.com] --e0cb4e6ff80f11241504a066103f Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear abdelghani, EDA analysis is done by the following equation, DEAB =3D DEint + DEprep --> eqn. 1 where DEAB is the dissociation energy or the binding energy. DEint is the energy difference between the transition state and its frozen fragments in the transition state. DEprep is the energy required to promote the fragments from their most stable electronic ground state to the electronic ground state which they possess in the transition state. DEprep is obtained from the following procedures (1 or 2), 1) Do single point energy calculation on each frozen fragments. Then subtract the ground state energy of each fragment from the single poin= t energy of frozen fragment. Add each preparation energies to get total DE prep. DEprep =3D (E[frozen-F1]-E[optimized-F1]) + (E[frozen-F2]- E[optimized-F2]) +.... i.e DEprep =3D DEprep1 + DEprep2 + ... where DEprep1=3DE[frozen-F1]-E[optimized-F1] in the above equation 2) calculate DEAB and then subtract DEint. (see eqn. 1) DEAB=3DE(optimized complex) -(E[optimized F1]-E[optimized F2]- .....) where DEint =3D DEele + DEPauli + DEorb (which is directly obtained from = EDA analysis). Two procedures should give same DEprep. --=20 With Regards, Ajitha On Fri, Apr 8, 2011 at 2:09 PM, may abdelghani may01dz:+:yahoo.fr < owner-chemistry]|[ccl.net> wrote: > > Hello, > > How to calculate the value of preparation energy "deltEpre" from energy > decomposition analysis of ADF. > > Thank you very much > > > may abdelghani > *Laboratoire de chimie des mat=E9riaux et des vivants: Activit=E9, R=E9ac= tivit=E9* > > --e0cb4e6ff80f11241504a066103f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Dear abdelghani,

EDA analysis is done by the following equation,
DEAB =3D DEint + DEprep=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -->=A0=A0 eqn. 1

where DEAB=A0 is the dissociation energy or the binding energy.<= br> DEint is the energy difference between the transition state and = its frozen fragments in the transition state.
DEprep is the energy required to promote the fragments from thei= r most stable electronic ground state to the electronic ground state which th= ey possess in the transition state.

DEprep=A0is obtained from the following procedures (1 or 2),

1) Do single point energy calculation on each frozen fragments.
Then subtract the ground state energy of each fragment from the single poin= t energy of frozen fragment. Add each preparation energies to get total DEprep.


DEprep =3D (E[frozen-F1]-E[optimized-F1]) + (E[frozen-= F2]- E[optimized-F2]) +....
i.e DEprep =3D DEprep1 + =A0DEprep2 + =A0...=A0=A0=A0= where DEprep1=3D E[frozen-F1]-E[optimized-F1] in the above equation

=A02) calculate DEAB and then subtract DEint. (= see eqn. 1)

DEAB=3DE(optimized complex) -(E[optimized F1]-E[optim= ized F2]- .....)

where DEint =3D DEele + DEPauli +=A0 DEorb<= /sub>=A0 (which is directly obtained from EDA analysis).


Two procedures should give same DEprep.

=A0


--
With Regards= ,
Ajitha

On Fri, Apr 8, 2011 at 2:09 PM, ma= y abdelghani may01dz:+:yahoo.fr <owner-chemistry]|[ccl= .net> wrote:

Hello,

How to c= alculate th= e value of preparation energy "deltEpre" > from energy decomposition analysis of ADF.

<= p class=3D"MsoNormal" style=3D"text-align: justify;">Thank you very much



may abdelghani
Laboratoire de chimie des mat=E9riaux et des vivants: Activit=E9, R=E9activit=E9





--e0cb4e6ff80f11241504a066103f--