From owner-chemistry@ccl.net Sat Jul 2 09:08:01 2011 From: "Jun Zhang coolrainbow]^[yahoo.cn" To: CCL Subject: CCL: Computation and quantum yield Message-Id: <-45018-110702084147-20538-Q6RCHEoK+Y0aoa52cA7QHQ[A]server.ccl.net> X-Original-From: Jun Zhang Content-Type: multipart/alternative; boundary="0-680994733-1309610492=:8086" Date: Sat, 2 Jul 2011 20:41:32 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: Jun Zhang [coolrainbow..yahoo.cn] --0-680994733-1309610492=:8086 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hello:=0A=C2=A0=0AQuantum yield computation is somewhat beyond the ability = of quantum chemistry. Say, for photochemistry,=C2=A0dynamics techniques=C2= =A0that simulates bath perturbation and PES "hopping" must be involved.=0A= =0AJun Zhang=0ANankai University=0Acoolrainbow#%#yahoo.cn=0A=0A=E5=8F=91=E4= =BB=B6=E4=BA=BA=EF=BC=9A Hao-Bo Guo guohaobo/agmail.com =0A=E6=94=B6=E4=BB=B6=E4=BA=BA=EF=BC=9A "Zhang, Jun " =0A=E5=8F=91=E9=80=81=E6=97=A5=E6=9C=9F=EF=BC=9A 2011=E5=B9= =B46=E6=9C=8829=E6=97=A5, =E6=98=9F=E6=9C=9F=E4=B8=89, =E4=B8=8B=E5=8D=88 1= 2:54=0A=E4=B8=BB=E9=A2=98: CCL: Computation and quantum yield=0A=0A=0AHi El= i,=0ATo my understanding, the quantum yield depends on the medium the targe= t locates, amplitude/wavelength/polarizability of the quantum source etc ..= . It is predictable via some sophisticated model that is out of my knowledg= e, other than the ab initio or DFT calculations. But the calculations can p= redict, e.g., the absorption/diffraction/fluorescence/CD spectra that might= be related.=0A=0AHao-Bo=0A=0A=0AOn Wed, Jun 29, 2011 at 12:04 AM, Eli Lam = elizabeth.shlam a gmail.com wrote:=0A=0A=0A>Sen= t to CCL by: "Eli =C2=A0Lam" [elizabeth.shlam .. gmail.com]=0A>Hi CCLers,= =0A>=0A>It may sound silly but I'm just curious, is it possible to predict = the quantum yield of a molecule=0A>by computational methods such as dft?=0A= >=0A>Thank you!=0A>=0A>Eli=0A>=0A>=0A>=0A>-=3D This is automatically added = to each message by the mailing script =3D-=0A>=0A>E-mail to subscribers: CH= EMISTRY],[ccl.net or use:=0A>=C2=A0 =C2=A0 =C2=A0http://www.ccl.net/cgi-bin= /ccl/send_ccl_message=0A>=0A>E-mail to administrators: CHEMISTRY-REQUEST],[= ccl.net or use=0A>=C2=A0 =C2=A0 =C2=A0http://www.ccl.net/cgi-bin/ccl/send_c= cl_message=0A>=0A>Subscribe/Unsubscribe:=0A>=C2=A0 =C2=A0 =C2=A0http://www.= ccl.net/chemistry/sub_unsub.shtml=0A>=0A>Before posting, check wait time at= : http://www.ccl.net=0A>=0A>Job: http://www.ccl.net/jobs=0A>Conferences: ht= tp://server.ccl.net/chemistry/announcements/conferences/=0A>=0A>Search Mess= ages: http://www.ccl.net/chemistry/searchccl/index.shtml=0A>=0A>=C2=A0 =C2= =A0 =C2=A0http://www.ccl.net/spammers.txt=0A>=0A>RTFI: http://www.ccl.net/c= hemistry/aboutccl/instructions/=0A>=0A>=0A> --0-680994733-1309610492=:8086 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable

Hello:

Quantum yield computation= is somewhat beyond the ability of quantum chemistry. Say, for photochemist= ry, dynamics techniques that simulates bath perturbation and PES = "hopping" must be involved.

Ju= n Zhang
Nankai University
coolrainbow#%#yahoo.cn

=E5=8F=91=E4=BB=B6=E4=BA=BA= =EF=BC=9A Hao-Bo Guo guohaobo/agmail.com <owner-chemistry#%#ccl.net>
=E6=94=B6=E4=BB=B6=E4=BA=BA=EF=BC=9A "Zhang, = Jun " <coolrainbow#%#yahoo.cn>
=E5=8F=91=E9=80=81=E6=97=A5=E6=9C=9F=EF=BC=9A 2011=E5= =B9=B46=E6=9C=8829=E6=97=A5, =E6=98=9F=E6=9C=9F=E4=B8=89, =E4=B8=8B=E5=8D= =88 12:54
=E4=B8=BB=E9=A2=98: CCL: Computation and quantum yield

Hi Eli,

To my understanding, the quantum yie= ld depends on the medium the target locates, amplitude/wavelength/polarizab= ility of the quantum source etc ... It is predictable via some sophisticate= d model that is out of my knowledge, other than the ab initio or DFT calcul= ations. But the calculations can predict, e.g., the absorption/diffraction/= fluorescence/CD spectra that might be related.

=0A

Hao-Bo=

On Wed, Jun 29, 2011 at 12:0= 4 AM, Eli Lam elizabeth.shlam a gmail.com <owner-chemistry],[ccl.net> wr= ote:
=0A

=0ASent to CCL by: = "Eli Lam" [elizabeth.shlam .. gmail.com]
=0AHi CCLers,
=0A
=0AIt ma= y sound silly but I'm just curious, is it possible to predict the quantum y= ield of a molecule
=0Aby computational methods such as dft?
=0A
= =0AThank you!
=0A
=0AEli
=0A
=0A
=0A
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