From owner-chemistry@ccl.net Tue Jun 23 05:02:01 2015
From: "Vasile Chis vasile.chis~~phys.ubbcluj.ro" <owner-chemistry-.-server.ccl.net>
To: CCL
Subject: CCL: Polarizability derivative
Message-Id: <-51467-150623042323-5691-jrePePAFSHMg24lxpNl12A-.-server.ccl.net>
X-Original-From: Vasile Chis <vasile.chis]=[phys.ubbcluj.ro>
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Date: Tue, 23 Jun 2015 11:22:46 +0300
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Sent to CCL by: Vasile Chis [vasile.chis++phys.ubbcluj.ro]
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Hi!

In the output file, the 6 unique components of the polarizability tensor
are reported in a 2x3 matrix:
xx xy yy
xz yz zz
You can check the diagonal components by calculating the isotropic value
that can be compared with the value also reported in the output file.

Hope it helps!

Vasile



================================
Prof.dr. Vasile Chis
Head of Department of Biomolecular Physics
Babes-Bolyai University
Faculty of Physics
Kogalniceanu 1
RO-400084 Cluj-Napoca
Romania
Tel:  +40264405300, ext. 5126
Fax: +40591906
vasile.chis*phys.ubbcluj.ro
www.phys.ubbcluj.ro/~vasile.chis
www.phys.ubbcluj.ro/raman
=================================


On Sun, Jun 21, 2015 at 8:44 AM, Kaushik Hatua kaushikhatua[]yahoo.in <
owner-chemistry*ccl.net> wrote:

> During RAMAN calculation dipole derivative and polarizability derivative
> are given in a matrix form. Can anybody help me to understand these matrix
> elements? For polarizability there are nine component so does the
> derivatives. But which is diagonal xx yy zz and which are off diagonal
> component?
>
> Sent from Nokia Lumia
>

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<div dir=3D"ltr"><div class=3D"gmail_default" style=3D"font-family:verdana,=
sans-serif;font-size:small">Hi!<br><br></div><div class=3D"gmail_default" s=
tyle=3D"font-family:verdana,sans-serif;font-size:small">In the output file,=
 the 6 unique components of the polarizability tensor are reported in a 2x3=
 matrix:<br></div><div class=3D"gmail_default" style=3D"font-family:verdana=
,sans-serif;font-size:small">xx xy yy<br></div><div class=3D"gmail_default"=
 style=3D"font-family:verdana,sans-serif;font-size:small">xz yz zz<br></div=
><div class=3D"gmail_default" style=3D"font-family:verdana,sans-serif;font-=
size:small">You can check the diagonal components by calculating the isotro=
pic value that can be compared with the value also reported in the output f=
ile.<br><br></div><div class=3D"gmail_default" style=3D"font-family:verdana=
,sans-serif;font-size:small">Hope it helps!<br><br></div><div class=3D"gmai=
l_default" style=3D"font-family:verdana,sans-serif;font-size:small">Vasile<=
br><br></div><div class=3D"gmail_default" style=3D"font-family:verdana,sans=
-serif;font-size:small"><br></div></div><div class=3D"gmail_extra"><br clea=
r=3D"all"><div><div class=3D"gmail_signature"><div dir=3D"ltr"><div><font f=
ace=3D"arial, helvetica, sans-serif">=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D</font></div><d=
iv><font face=3D"arial, helvetica, sans-serif">Prof.dr. Vasile Chis</font><=
/div><div><font size=3D"1" face=3D"arial, helvetica, sans-serif">Head of De=
partment of Biomolecular Physics</font></div><div><span style=3D"font-famil=
y:arial,helvetica,sans-serif">Babes-Bolyai University =C2=A0 =C2=A0 =C2=A0 =
=C2=A0 =C2=A0=C2=A0</span><br></div><div><font face=3D"arial, helvetica, sa=
ns-serif" size=3D"2">Faculty of Physics=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =
=C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0</font></div><div><font face=3D"arial, hel=
vetica, sans-serif" size=3D"2">Kogalniceanu 1=C2=A0</font></div><div><font =
face=3D"arial, helvetica, sans-serif" size=3D"2">RO-400084 Cluj-Napoca</fon=
t></div><div><font face=3D"arial, helvetica, sans-serif" size=3D"2">Romania=
=C2=A0 =C2=A0</font></div><div><font face=3D"arial, helvetica, sans-serif" =
size=3D"2">Tel:=C2=A0 +40264405300, ext. 5126</font></div><div><font face=
=3D"arial, helvetica, sans-serif" size=3D"2">Fax: +40591906</font></div><di=
v><font face=3D"arial, helvetica, sans-serif" size=3D"2"><a href=3D"mailto:=
vasile.chis*phys.ubbcluj.ro" target=3D"_blank">vasile.chis*phys.ubbcluj.ro<=
/a>=C2=A0 =C2=A0=C2=A0</font></div><div><a href=3D"http://www.phys.ubbcluj.=
ro/~vasile.chis" target=3D"_blank"><font face=3D"arial, helvetica, sans-ser=
if" size=3D"2">www.phys.ubbcluj.ro/~vasile.chis</font></a></div><div><a hre=
f=3D"http://www.phys.ubbcluj.ro/raman" target=3D"_blank"><font face=3D"aria=
l, helvetica, sans-serif" size=3D"2">www.phys.ubbcluj.ro/raman</font></a></=
div><div><font face=3D"arial, helvetica, sans-serif" size=3D"2">=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D</font></div><div><br></div></div></div></div>
<br><div class=3D"gmail_quote">On Sun, Jun 21, 2015 at 8:44 AM, Kaushik Hat=
ua kaushikhatua[]<a href=3D"http://yahoo.in">yahoo.in</a> <span dir=3D"ltr"=
>&lt;<a href=3D"mailto:owner-chemistry*ccl.net" target=3D"_blank">owner-che=
mistry*ccl.net</a>&gt;</span> wrote:<br><blockquote class=3D"gmail_quote" s=
tyle=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div=
><div><div style=3D"font-family:Calibri,sans-serif;font-size:11pt">During R=
AMAN calculation dipole derivative and polarizability derivative are given =
in a matrix form. Can anybody help me to understand these matrix elements? =
For polarizability there are nine component so does the derivatives. But wh=
ich is diagonal xx yy zz and which are off diagonal component?<br><br>Sent =
> from Nokia Lumia </div></div></div></blockquote></div><br></div>

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