From owner-chemistry@ccl.net Wed Dec  5 04:41:00 2012
From: "partha kundu partha1kundu:gmail.com" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL: Calculated Raman nor matching with experiment
Message-Id: <-47969-121205035253-10407-wo8EtxncjgcFiIjWBzm4Sw() server.ccl.net>
X-Original-From: partha kundu <partha1kundu%%gmail.com>
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Date: Wed, 5 Dec 2012 14:22:04 +0530
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Sent to CCL by: partha kundu [partha1kundu=-=gmail.com]
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Dear All,
I am trying to calculate Raman for two compounds. The difference in those
two compounds is one O atom is replaced with S. In case of the first one
calculated value matches well with the experiment but for the latter the
difference is too much to match the data. I have tried with dimer to take
into account of the effect of intermolecular interaction with no success.
The molecule is showing fluorescence. Can anybody help me to get out of
this problem?
Thanks in advance.
Partha

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Dear All,<br>I am trying to calculate Raman for two compounds. The differen=
ce in those two compounds is one O atom is replaced with S. In case of the =
first one calculated value matches well with the experiment but for the lat=
ter the difference is too much to match the data. I have tried with dimer t=
o take into account of the effect of intermolecular interaction with no suc=
cess. The molecule is showing fluorescence. Can anybody help me to get out =
of this problem?<br>

Thanks in advance.<br clear=3D"all"><div>Partha<br>
</div>

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From owner-chemistry@ccl.net Wed Dec  5 09:44:00 2012
From: "Pierre Archirel pierre.archirel..u-psud.fr" <owner-chemistry[#]server.ccl.net>
To: CCL
Subject: CCL: PCM for metal clusters
Message-Id: <-47970-121205093618-1290-xwMcvbc3ko8VbWvc/WvZtQ[#]server.ccl.net>
X-Original-From: "Pierre  Archirel" <pierre.archirel(_)u-psud.fr>
Date: Wed, 5 Dec 2012 09:36:17 -0500


Sent to CCL by: "Pierre  Archirel" [pierre.archirel^u-psud.fr]
This is an answer to Leonardo M. da Costa
Dear colleague,
How do you know that PCM does not work for metallic clusters?
I have recently used it for the reactivity of little platinum particles
towards alcohols, and found that the results explain the measurements.
See P. Archirel et al. RSC Advances 2012, 2 6686-6694
Best wishes,
Pierre Archirel
LCP, Universite d'Orsay
France


From owner-chemistry@ccl.net Wed Dec  5 10:18:00 2012
From: "Daniil Bratashov dn2010[A]gmail.com" <owner-chemistry\a/server.ccl.net>
To: CCL
Subject: CCL: Calculated Raman nor matching with experiment
Message-Id: <-47971-121205100725-19877-OFUNW9gYltZiQct4YWPq3A\a/server.ccl.net>
X-Original-From: Daniil Bratashov <dn2010!^!gmail.com>
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Date: Wed, 5 Dec 2012 19:07:18 +0400
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Sent to CCL by: Daniil Bratashov [dn2010**gmail.com]
Without actual knowledge about compounds and without spectra it is
hard to say where is the problem.

WBR, Daniil Bratashov.

On Wed, Dec 5, 2012 at 12:52 PM, partha kundu partha1kundu:gmail.com
<owner-chemistry=ccl.net> wrote:
> Dear All,
> I am trying to calculate Raman for two compounds. The difference in those
> two compounds is one O atom is replaced with S. In case of the first one
> calculated value matches well with the experiment but for the latter the
> difference is too much to match the data. I have tried with dimer to take
> into account of the effect of intermolecular interaction with no success.
> The molecule is showing fluorescence. Can anybody help me to get out of this
> problem?
> Thanks in advance.
> Partha


From owner-chemistry@ccl.net Wed Dec  5 12:12:00 2012
From: "Devendra Mani devdmani10%x%gmail.com" <owner-chemistry]*[server.ccl.net>
To: CCL
Subject: CCL:G: ortho and para hydrogen
Message-Id: <-47972-121205120930-22788-gxum/g0bXVv1C40mLZ/ekg]*[server.ccl.net>
X-Original-From: Devendra Mani <devdmani10|a|gmail.com>
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Date: Wed, 5 Dec 2012 22:39:22 +0530
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Sent to CCL by: Devendra Mani [devdmani10{=}gmail.com]
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Hi,
 Is there any way to define ortho (spin I=1) and para (spin I=1/2) hydrogen
spin isomers in gaussian?

Your suggestions will be highly appreciated.


Regards,
Devendra Mani
IISc Bangalore, India

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Hi,=A0<div>=A0Is there any way to define ortho (spin I=3D1) and para (spin =
I=3D1/2) hydrogen spin isomers in gaussian?</div><div><br></div><div>Your s=
uggestions will be highly appreciated.=A0</div><div><br></div><div><br></di=
v><div>
Regards,</div><div>Devendra Mani</div><div>IISc Bangalore, India</div>

--f46d040716e3346ce704d01e0b94--


From owner-chemistry@ccl.net Wed Dec  5 13:22:00 2012
From: "Mehdi Esrafili m_esrafili^_^yahoo.com" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL:G: ortho and para hydrogen
Message-Id: <-47973-121205131943-28763-Ii1/JNW9XCKJtAQwiGP20A#,#server.ccl.net>
X-Original-From: Mehdi Esrafili <m_esrafili(!)yahoo.com>
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Date: Wed, 5 Dec 2012 10:19:30 -0800 (PST)
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Sent to CCL by: Mehdi Esrafili [m_esrafili]|[yahoo.com]
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Dear Devendr;=0AAs we know, in Gaussian program we set electronic spin stat=
e rather than nuclear spin state. So, in my opinion, there is no way to def=
ine ortho/para hydrogen atom.=0Abest regards=0AMehdi=0A=0A=A0=0A=A0=0A-----=
---------------------------------------------------------------------------=
----------------------------------------------=A0=A0=0A`The man who makes n=
o mistakes does not usually make anything.'=0A=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Ed=
ward John Phelps (1822-1900)=0A--------------------------------------------=
---------------------------------------------------------------------------=
------- =0AMehdi D. Esrafili, Ph.D.=0AAssistant Professor of Physical Chemi=
stry=A0=0ACurrent address:=A0Department of Chemistry, =0AFaculty of Basic S=
ciences,University of=0AMaragheh, Iran. =0AE-mail 1:m_esrafili{=}yahoo.com=0A=
E-mail 2: esrafili{=}maragheh.ac.ir=0A---------------------------------------=
---------------------------------------------------------------------------=
------------ =0A=0A=0A________________________________=0A From: Devendra Ma=
ni devdmani10%x%gmail.com <owner-chemistry{=}ccl.net>=0ATo: "Esrafili, Mehdi =
D " <m_esrafili{=}yahoo.com> =0ASent: Wednesday, December 5, 2012 8:3=
9 PM=0ASubject: CCL:G: ortho and para hydrogen=0A =0A=0AHi,=A0=0A=A0Is ther=
e any way to define ortho (spin I=3D1) and para (spin I=3D1/2) hydrogen spi=
n isomers in gaussian?=0A=0AYour suggestions will be highly appreciated.=A0=
=0A=0A=0ARegards,=0ADevendra Mani=0AIISc Bangalore, India
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<html><body><div style=3D"color:#000; background-color:#fff; font-family:bo=
okman old style, new york, times, serif;font-size:14pt"><div><span>Dear </s=
pan>Devendr;</div><div style=3D"color: rgb(0, 0, 0); font-size: 18.6667px; =
font-family: bookman old style,new york,times,serif; background-color: tran=
sparent; font-style: normal;">As we know, in Gaussian program we set electr=
onic spin state rather than nuclear spin state. So, in my opinion, there is=
 no way to define ortho/para hydrogen atom.</div><div style=3D"color: rgb(0=
, 0, 0); font-size: 18.6667px; font-family: bookman old style,new york,time=
s,serif; background-color: transparent; font-style: normal;">best regards</=
div><div style=3D"color: rgb(0, 0, 0); font-size: 18.6667px; font-family: b=
ookman old style,new york,times,serif; background-color: transparent; font-=
style: normal;">Mehdi<br> </div><div>&nbsp;</div><div>&nbsp;</div><div><fon=
t face=3D"times new roman, new york, times, serif"
 size=3D"4">---------------------------------------------------------------=
---------------------------------------------------------------&nbsp;&nbsp;=
</font></div><div><font face=3D"times new roman, new york, times, serif" si=
ze=3D"4">`The man who makes no mistakes does not usually make anything.'</f=
ont></div><div><font face=3D"times new roman, new york, times, serif" size=
=3D"4">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Edward John Phelps =
(1822-1900)</font></div><div><font face=3D"times new roman, new york, times=
, serif" size=3D"4">-------------------------------------------------------=
----------------------------------------------------------------------- <br=
>Mehdi D. Esrafili, Ph.D.</font></div><div><font face=3D"times new roman, n=
ew york, times, serif" size=3D"4">Assistant Professor of Physical
 Chemistry&nbsp;<br><b>Current address</b>:&nbsp;Department of Chemistry, <=
/font></div><div><font face=3D"times new roman, new york, times, serif" siz=
e=3D"4">Faculty of Basic Sciences,University of</font></div><div><font face=
=3D"times new roman, new york, times, serif" size=3D"4">Maragheh, Iran. </f=
ont></div><div><font face=3D"times new roman, new york, times, serif" size=
=3D"4">E-mail 1:<font color=3D"#0060bf"> </font><font color=3D"#0060bf">m_e=
srafili{=}yahoo.com</font><font color=3D"#0080ff"> </font><br>E-mail 2: </fon=
t><a rel=3D"nofollow" target=3D"_blank" href=3D"mailto:mesrafili{=}maragheh.a=
c.ir"><font color=3D"#0060bf" face=3D"times new roman, new york, times, ser=
if" size=3D"4">esrafili{=}maragheh.ac.ir</font></a></div><div><font face=3D"a=
rial, helvetica, sans-serif"><font size=3D"4"><font face=3D"times new roman=
, new york, times, serif">-------------------------------------------------=
---------------------------------------------------------------------------=
--</font>
 </font></font></div><div><br></div>  <div style=3D"font-family: bookman ol=
d style, new york, times, serif; font-size: 14pt;"> <div style=3D"font-fami=
ly: times new roman, new york, times, serif; font-size: 12pt;"> <div dir=3D=
"ltr"> <font face=3D"Arial" size=3D"2"> <hr size=3D"1">  <b><span style=3D"=
font-weight:bold;">From:</span></b> Devendra Mani devdmani10%x%gmail.com &l=
t;owner-chemistry{=}ccl.net&gt;<br> <b><span style=3D"font-weight: bold;">To:=
</span></b> "Esrafili, Mehdi D " &lt;m_esrafili{=}yahoo.com&gt; <br> =
<b><span style=3D"font-weight: bold;">Sent:</span></b> Wednesday, December =
5, 2012 8:39 PM<br> <b><span style=3D"font-weight: bold;">Subject:</span></=
b> CCL:G: ortho and para hydrogen<br> </font> </div> <br>=0A<div id=3D"yiv2=
99494807">Hi,&nbsp;<div>&nbsp;Is there any way to define ortho (spin I=3D1)=
 and para (spin I=3D1/2) hydrogen spin isomers in gaussian?</div><div><br><=
/div><div>Your suggestions will be highly appreciated.&nbsp;</div><div><br>=
</div><div><br></div><div>=0ARegards,</div><div>Devendra Mani</div><div>IIS=
c Bangalore, India</div>=0A</div><br><br> </div> </div>  </div></body></htm=
l>
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