CCL: Change in dipole moment from ground state to excited state

From: Sue Lam <chsue2004(!)yahoo.com>

Subject: CCL: Change in dipole moment from ground state to excited state

Date: Thu, 28 Jun 2007 12:40:47 -0700 (PDT)

Dear Marcel,

Thank you for your information. I am looking the change in dipole moment from ground state to excited state. I would like to study the effect of the solvent on the energy of the transitions. Those should be related to the dipole moment for the ground and excited states. If an excited state has a larger dipole moment than a ground state, the transition energy to that excited state will be red shifted from the non-polar to polar solvent.

"Marcel Swart marcel.swart _ icrea.es" <owner-chemistry=-=ccl.net>

Sent to CCL by: Marcel Swart [marcel.swart ~~ icrea.es]
Dear Sue,

what do you mean ?
The difference in dipole moment between ground state and excited state,
or the transition dipole moment ?

Those are two different things, the latter should be given by
standard TD-DFT,
while for the former you need to do finite field calculations. How to
obtain the
dipole moment of the excited state can be found in the following paper:

"Excited state polarizabilities of conjugated molecules calculated
using time dependent density functional theory"
F.C.Grozema, R.Telesca, H.T.Jonkman, L. Siebeles, J.G.Snijders
J. Chem. Phys. 115, 2001, 10014-10021

On Jun 28, 2007, at 4:03 PM, Sue L chsue2004{}yahoo.com wrote:

>
> Sent to CCL by: "Sue L" [chsue2004-x-yahoo.com]
> Hi
>
> Does anyone know how to calculate a change in dipole moment for
> transitions(ground state to excited state) in TDDFT calculation?
>
> Thank you very much!
>
> Sue
>
>
>
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===================================
dr. Marcel Swart

ICREA researcher at
Institut de Química Computacional
Universitat de Girona

Campus Montilivi
17071 Girona
Catalunya (Spain)

fax
+34-972-418356
e-mail
marcel.swart%a%icrea.es
marcel.swart%a%udg.edu
web
http://www.icrea.es/pag.asp?id=Marcel.Swart
http://iqc.udg.edu/~marcel
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