------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget_+_ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------

Sent to CCL by: "Ram Shankar S" [ramchemistry2011]^[gmail.com] Dear All, I am doing TDDFT calculation of curtain dyes using Gaussian09 software. I would like to know how to calculate quantum yield. Please help me. Thanks in advance With Regards RAAME-mail to subscribers: CHEMISTRY_+_ccl.net or use: http://www.ccl.net/cgi-bin/ccl/send_ccl_message E-mail to administrators: CHEMISTRY-REQUEST_+_ccl.net or use http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml Before posting, check wait time at: http://www.ccl.net Job: http://www.ccl.net/jobs Conferences: http://server.ccl.net/chemistry/announcements/conferences/ Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtmlhttp://www.ccl.net/spammers.txt RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/

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On Wed, Jun 20, 2012 at 8:54 PM, Jim Kress ccl_nospam###kressworks.com <owner-chemistry:-:ccl.net><= /span> wrote:

> This makes theoretical estimates of quantum yields terribly complica= ted.

=A0
Yes, but is= it not doable?=A0 Are there any examples where people have attempted to do= theoretical prediction of quantum yields?

=A0
Jim

=A0
From:= owner-chemistry+ccl_nospam=3D=3Dkressworks.com**ccl.net [mailto:owner-chemistry+ccl_nospam=3D=3D<= a href=3D"http://kressworks.com" target=3D"_blank">kressworks.com**ccl.net] On Behalf Of J= ens Spanget-Larsen spanget%%ruc= .dk
Sent: Wednesday, June 20, 2012 4:06 AM
To: Kress, Jim
= Subject: CCL:G: how to calculate quantum yield by computational meth= ods
=A0
Dear Ram Shankar!
Theoretical predic= tion of quantum yields is an extremely difficult task. The fluorescence qua= ntum yield is a measure of the fraction of the absorbed number of photons t= hat are emitted by direct radiative transfer back to the ground state. Henc= e, in order to calculate the quantum yield, you need to take account of all= other possible routes of energy transfer in the excited state, including a= variety of possible photophysical and photochemical pathways (intersystem = crossing, quenching due to interaction with other species, etc, etc). This = makes theoretical estimates of quantum yields terribly complicated.
Yours, Jens >--<
=A0 -----------=
-------------------------------------------
=A0 JEN=
S SPANGET-LARSEN=A0=A0=A0=A0=A0=A0=A0=A0 Office:=A0=A0=A0=A0=A0 +45 4674 27=
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=A0 DK-4000 Roskilde, Denmark=A0=A0 http://www.ruc.dk/~spanget
=A0 ------------------------------------------------------=

On 6/18/2012 21:15, Ram Shankar S ramchemistry2011=3D=3D=3Dgmail.com wrote:
<= pre>Sent to CCL by: "Ram Shankar S" [ramchemistry2011]^[gmail.com]
Dear All,
=A0=A0=A0=A0=A0=A0 I am doing TDDFT = calculation of curtain dyes using Gaussian09 software. I would like to know= how to calculate quantum yield. Please help me.
=A0

Thanks in advance
=A0
= With Regards
RAAME-mail to subscribers: CHEMISTRY*o*ccl.net or us= e:

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