Hao-Bo

On Wed, Jun 29, 201= 1 at 12:04 AM, Eli Lam elizabeth.shlam a gmail= .com <o= wner-chemistry-*-ccl.net> wrote:

Sent to CCL by: "Eli =A0Lam" [elizabeth.shlam .. gmail.com]
Hi CCLers,

It may sound silly but I'm just curious, is it possible to predict the = quantum yield of a molecule
by computational methods such as dft?

Thank you!

Eli

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Could you explain it more? I know that=A0SD_x=A0=3D NPA(be= ta)_x=A0- NPA(alpha)_{x, but how do i locate=A0}= NPA(alpha) and=A0NPA(beta) from NBO outp= ut?

On Thu, Jun 23, 2011 at 11:33 AM, Mikael Joh= ansson mikael.johansson]=3D[iki.fi <owner-chemistry::ccl= .net> wrote:

Sent to CCL by: Mikael Johansson [mikael.johansson^iki.fi]

Dear Sergio and All,

The spin density difference between a neutral and anionic species is _not_ = in general a good measure of "where" the added electron got distr= ibuted. Instead, one should look directly at the total charge density diffe= rence. Especially with metal atoms in the system, the differences between s= pin density and charge density of neutral/anion can be very different.

Of course, the original poster might actually be interested in the spin den= sity, and not the charge density difference...

Have a good midsummer,
=A0 =A0Mikael J.
=A0 =A0http://w= ww.iki.fi/~mpjohans/

On Thu, 23 Jun 2011, Sergio Emanuel Galembeck segalemb~~usp.br wrote:

Sent to CCL by: Sergio Emanuel Galembeck [segalemb*_*usp.br]

Dear Mico,

=A0The location of the extra electron could be found in the spin
density matrix, or density of alpha minus beta electrons.
=A0To calculate a radical anion you need to specify charge =3D -1
and multiplicity =3D 2.

=A0 =A0 =A0 =A0 =A0 =A0 Best regards,

=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Sergio

Citando "Mico Leggesse ermiaslegg{}gmail.com" <owner-chemistry---ccl.net>:

Sent to CCL by: "Mico =A0Leggesse" [ermiaslegg,gmail.com]
Dear All;
Can any one tell me how i could locate the additional electron in the radic= al
anion using Gaussian 09 package? also could you tell me how i should procee= d if
i want to study the addition of one electron to this radical anion?
Thank You in advance!http://www.ccl.net/chemistry/sub_unsub.shtml>

Job: http:= //www.ccl.net/jobsConferences: http://server.ccl.n= et/chemistry/announcements/conferences/>

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--
Ermias Girma Leggesse

PhD Student, NTUST, Chemical Engeenering

Computational Chemistry Lab

Taipei, 106, Taiwan (ROC)
Tel: +886917794140

Could you explain it more? I know that=A0SD_x<= span style=3D"font-family: 'Times New Roman'; font-size: medium;">= =A0=3D NPA(beta)_x=A0- NPA(alpha)_{x, but how do i locate=A0}NPA(alpha) and=A0NPA(beta) from NBO output?=

On Thu, Jun 23, 2011 at 11:33 AM, Mikael Joh= ansson mikael.johansson]=3D[iki= .fi <owner-chemistry^-^ccl.net> wrote:

Sent to CCL by: Mikael Johansson [mikael.johansson^iki.fi]

Dear Sergio and All,

The spin density difference between a neutral and anionic species is _not_ = in general a good measure of "where" the added electron got distr= ibuted. Instead, one should look directly at the total charge density diffe= rence. Especially with metal atoms in the system, the differences between s= pin density and charge density of neutral/anion can be very different.

Of course, the original poster might actually be interested in the spin den= sity, and not the charge density difference...

Have a good midsummer,
=A0 =A0Mikael J.
=A0 =A0http:/= /www.iki.fi/~mpjohans/

On Thu, 23 Jun 2011, Sergio Emanuel Galembeck segalemb~~usp.br wrote:

Sent to CCL by: Sergio Emanuel Galembeck [segalemb*_*usp.br]

Dear Mico,

=A0The location of the extra electron could be found in the spin
density matrix, or density of alpha minus beta electrons.
=A0To calculate a radical anion you need to specify charge =3D -1
and multiplicity =3D 2.

=A0 =A0 =A0 =A0 =A0 =A0 Best regards,

=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Sergio

Citando "Mico Leggesse ermiaslegg{}gmail.com" <owner-chemistry---ccl.net>:

Sent to CCL by: "Mico =A0Leggesse" [ermiaslegg,gmail.com]
Dear All;
Can any one tell me how i could locate the additional electron in the radic= al
anion using Gaussian 09 package? also could you tell me how i should procee= d if
i want to study the addition of one electron to this radical anion?
Thank You in advance!http://www.ccl.net/chemistry/sub_unsub.shtml>

Job: http:= //www.ccl.net/jobsConferences: http://server.ccl.n= et/chemistry/announcements/conferences/>

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--
Ermias Girma Leggesse

PhD Student, NTUST, Chemical Engeenering

Computational Chemistry Lab

Taipei, 106, Taiwan (ROC)
Tel: +886917794140

Dear Marcel Brautzsch & other CCLrs,

= = ; I wo= uld like to extend the question along with the previous question asked by&n= bsp;Deba= sish Manda, actually thanks to marcel for his answer, and i tried to work o= ut this example, and now i have doubt, in this step, in what basis we have to= change the coordinates in order to brake the symmetry. in this case they h= ave changed the dihedral angle, but for my molecule which one will be corre= ct, whether change of dihedral angle or angle or any bond length, etc. or a= ny rule of thumb is there? your suggestions are welcome.

thanking you

<= p style=3D"font-family: 'Times New Roman', Times, serif; font-style: normal= ; font-variant: normal; ">

vijay solomon. R

= = ;

<= /p>

Step 4: Relaxation of= the excited state geometry. Next, we perform a TD-DFT geometry op= timization, with equilibrium, linear response solvation, in order to find t= he minimum energy point on the excited state potential energy surface. Sinc= e this is a TD-DFT optimization, the program defaults to equilibrium solvat= ion. As is typical of such cases, the molecule has a plane of symmetry in t= he ground state but the symmetry is broken in the excited state, so the gro= und state geometry is perturbed slightly to break symmetry at the start of = the optimization.

%chk=3D04-ac=0A# B3LYP/6-31+G(d,p) TD=3D(Read,NSt=
ates=3D6,Root=3D1) SCRF=3D(Solvent=3DEthanol) =0A  Geom=3DModify Guess=3DRe=
ad Opt=3DRCFC=0A=0AAcetaldehyde: excited state opt=0AModify geometry to bre=
ak Cs symmetry =0Asince first excited state is A"=0A=0A0 1=0A=0A4 1 2 3 10.=
0=0A5 1 2 7 -50.0

wherever you go leave your best and the best will follow you

Vijay Solomon.R

Research= Scholar,

Theoretical & Computational Chemistry Laboratory = ;

Bharathidasan Uni= versity,

Tiruchirap= palli,

Tamil Nadu,<= /font>

INDIA.

more details <= /font>http://vjsolo.we= ebly.com

<= /div>

= From: Marcel Brautzsch mar= cel.brautzsch+/-student.uni-halle.de <owner-chemistry===ccl.net>
= To: "Solomon, Vijay "= <vijaysolomon_2005===yahoo.co.in>
Sent: Tue, 28 June, 2011 4:44:40 PM
Subject: CCL:G: Theoritical emision spectrosco= py using gaussian09

Sent to CCL by: "Marcel Brautzs= ch" [marcel.brautzsch[-]student.uni-halle.de]
Hello Debasish Mandal,
=
check the example section on
http://www.gaussian.com/g_tech/g_ur/k_scrf.htm=
with the title
Fluoresence example: Emission (Fluorescence) from Fir= st Excited State (n*) of Acetaldehyde.
For a wider range of the spectra,= you should try to use not only the first excited state but also some stron= g (high oscillator strenth) transitions with higher energy. You maybe need = to investigate in more then just the first 6 states in STEP 2 to get a good= spectra.

Best regards,
Marcel Brautzsch

> "Debasish Ma= ndal spdm]*[iacs.res.in" wrote:
>
> Sent to CCL by: "Deb= asish Mandal" [spdm() iacs.res.in]
> Actually I have an experim= ental fluorescence spectra for a organic pi-conjugated molecule (plotted as= fluorescence intensity vs wavelength) in
> different solvent e.g. in= water,methanol etc. Is it possible to reproduce the above type of spectra theoretically using g09 and gaussview 5.0.9? Please anyone give me= an idea about this.any help is greately appreaciated.
>
> Tha= nks & Regards
> Debasish
>
>

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=0A=0A=0A

--0-613083621-1309369704=:77587-- From owner-chemistry@ccl.net Wed Jun 29 15:05:00 2011 From: "Olasunkanmi Lukman Olawale walecomuk|*|yahoo.co.uk" To: CCL Subject: CCL: ions and sparkles in MOPAC Message-Id: <-45004-110629142831-3887-4FHG/9XGMlaK78hTzvnunw/a\server.ccl.net> X-Original-From: Olasunkanmi Lukman Olawale Content-Type: multipart/alternative; boundary="0-1646936836-1309372103=:23556" Date: Wed, 29 Jun 2011 19:28:23 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Olasunkanmi Lukman Olawale [walecomuk%yahoo.co.uk] --0-1646936836-1309372103=:23556 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi=0AI have read the MOPAC 2009 manual but=A0certain concepts or terms are = not so clear =0Ato me.=0A1. to get the free=A0energy of formation for=A0org= anometallic complexes, I =0Adesigned=A0a reaction scheme like:=0AM(n+) + Lm= =A0 =3D=A0=A0=A0 [M(L)m]n+=0AI therefore need the heats of formation, entro= py and free energies for all the =0Aspecies. I have tried this=A0in MOPAC= =A0with Ni2+ but I could not=A0get the results =0Afor=A0entropy (force=A0ca= lculation=A0could not be=A0carried out).=A0Entropy values in =0AMOPAC2009 m= anual (extrated from CRC handbook) are for neutral atoms. Please I =0Aneed = your contribution on this.=0A2.=A0I do not really understand the term "SPAR= KLE" as it was explained in the =0AMANUAL. Is it only necessary to use SPAR= KLE=A0keyword=A0for calculation =0Ainvolving=A0Lanthanides=A0complexes or= =A0also with transition metal complexes. =0ASometimes, they use SPARKLE whi= le considering solvent effect. Why?=0AThank you in anticipation of you resp= onse.=0A=0A=A0Olasunkanmi Lukman Olawale=0A________________________________= =0ACurrent Address:=0ADepartment of Chemistry,=0AObafemi Awolowo University= ,=0AIle-Ife, Osun State.=0ANigeria.=0A=0A+234-0-80-52401564 Or +234-0-80-67= 161091=0A________________________________=0A --0-1646936836-1309372103=:23556 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

=0A

I have read the = MOPAC 2009 manual but certain concepts or terms are not so clear to me= .

=0A

1. to get the free energy of formation for organom= etallic complexes, I designed a reaction scheme like:

=0A

M(n= +) + Lm =3D [M(L)m]n+

=0A

I therefore need= the heats of formation, entropy and free energies for all the species. I h= ave tried this in MOPAC with Ni2+ but I could not get the re= sults for entropy (force calculation could not be carri= ed out). Entropy values in MOPAC2009 manual (extrated from CRC handboo= k) are for neutral atoms. Please I need your contribution on this.

=0A=

2. I do not really understand the term "SPARKLE" as it was explai= ned in the MANUAL. Is it only necessary to use SPARKLE keyword fo= r calculation involving Lanthanides complexes or also with t= ransition metal complexes. Sometimes, they use SPARKLE while considering so= lvent effect. Why?

=0A

Thank you in anticipation of you response.<= BR>

Olasunkanmi Lukman Olawale
=0A

=0ACurrent Address:
Department of Chemistr= y,
Obafemi Awolowo University,
Ile-Ife, Osun State.
Nigeria.
=0A

+2<= /SPAN>34-0-80-524015= 64 Or +234-0-80-67161091
=0A