From owner-chemistry@ccl.net Sat Oct 13 15:40:00 2018
From: "Henrique C. S. Junior henriquecsj() gmail.com" <owner-chemistry__server.ccl.net>
To: CCL
Subject: CCL: Magnetic couplings using DFT in a spin frustrated system
Message-Id: <-53507-181013153803-4317-HOOBU2q5+Jpmx7aTq4cD2A__server.ccl.net>
X-Original-From: "Henrique C. S. Junior" <henriquecsj__gmail.com>
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Date: Sat, 13 Oct 2018 16:37:10 -0300
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Sent to CCL by: "Henrique C. S. Junior" [henriquecsj a gmail.com]
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Dear colleagues, I=E2=80=99m working with a copper trimeric system that hav=
e the
classic triangular shape and experiences spin frustration. This is my first
time dealing with such system and, so far, from what I=E2=80=99m reading, I=
know
that the spins resonate between =E2=86=91=E2=86=91=E2=86=91 =E2=86=94 =E2=
=86=91=E2=86=93=E2=86=91 =E2=86=94 =E2=86=91=E2=86=91=E2=86=93 and that the=
triangle have
couplings Jab, Jbc and Jca.
My question is: how it is possible, using DFT, to obtain the three magnetic
couplings (Jab, Jbc, Jca)? I=E2=80=99m supposing that the strategy of break=
ing the
molecule in three dimers and calculating a broken-symmetry is not going to
work, right?
Thanks in advance
P.S.: I=E2=80=99m doing my calculations using the ORCA package.
--=20
*Henrique C. S. Junior*
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<div dir=3D"ltr"><div class=3D"gmail_default" style=3D"font-family:monospac=
e,monospace"><p class=3D"MsoNormal" style=3D"margin:0cm 0cm 8pt;line-height=
:107%;font-size:11pt;font-family:Calibri,sans-serif">Dear colleagues, I=E2=
=80=99m working with a copper trimeric system that
have the classic triangular shape and experiences spin frustration. This is=
my
first time dealing with such system and, so far, from what I=E2=80=99m read=
ing, I know
that the spins resonate between =E2=86=91=E2=86=91=E2=86=91 =E2=86=94 =E2=
=86=91=E2=86=93=E2=86=91 =E2=86=94 =E2=86=91=E2=86=91=E2=86=93 and that the=
triangle have
couplings Jab, Jbc and Jca.</p>
<p class=3D"MsoNormal" style=3D"margin:0cm 0cm 8pt;line-height:107%;font-si=
ze:11pt;font-family:Calibri,sans-serif">My question is: how it is possible,=
using DFT, to obtain the
three magnetic couplings (Jab, Jbc, Jca)? I=E2=80=99m supposing that the st=
rategy of breaking
the molecule in three dimers and calculating a broken-symmetry is not going=
to
work, right?</p>
<p class=3D"MsoNormal" style=3D"margin:0cm 0cm 8pt;line-height:107%;font-si=
ze:11pt;font-family:Calibri,sans-serif">Thanks in advance</p>
<p class=3D"MsoNormal" style=3D"margin:0cm 0cm 8pt;line-height:107%;font-si=
ze:11pt;font-family:Calibri,sans-serif">=C2=A0</p>
<p class=3D"MsoNormal" style=3D"margin:0cm 0cm 8pt;line-height:107%;font-si=
ze:11pt;font-family:Calibri,sans-serif">P.S.: I=E2=80=99m doing my calculat=
ions using the ORCA package.</p></div><div><br></div>-- <br><div dir=3D"ltr=
" class=3D"gmail_signature" data-smartmail=3D"gmail_signature"><div dir=3D"=
ltr"><div><div dir=3D"ltr"><div dir=3D"ltr"><div dir=3D"ltr"><div dir=3D"lt=
r"><div dir=3D"ltr"><div dir=3D"ltr"><div dir=3D"ltr"><div dir=3D"ltr"><spa=
n style=3D"color:rgb(139,139,139)"><font face=3D"monospace, monospace"><b><=
font color=3D"#808080">Henrique C. S. Junior</font></b><br><br></font></spa=
n></div></div></div></div></div></div></div></div></div></div></div></div>
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From owner-chemistry@ccl.net Sat Oct 13 21:08:00 2018
From: "Nuno A. G. Bandeira nuno.bandeira|ist.utl.pt" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: Magnetic couplings using DFT in a spin frustrated system
Message-Id: <-53508-181013200214-24670-2Eoq11JL2Tz8fvtKMoZ9kg**server.ccl.net>
X-Original-From: "Nuno A. G. Bandeira" <nuno.bandeira]_[ist.utl.pt>
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Date: Sun, 14 Oct 2018 01:04:29 +0100
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Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira:_:ist.utl.pt]
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Dear Henrique,
You're already providing the answer to something you don't know. If the
system is really spin frustrated then Jab=Jbc=Jca and the local spin
doublets should be completely degenerate in the electronic spectrum.
You can calculate as many J's as the number of spins you can flip, many
people in the literature have done so including me. I see no reason why
the strategy you propose shouldn't work.
Regards,
Nuno
> Dear colleagues, I’m working with a copper trimeric system that have
> the classic triangular shape and experiences spin frustration. This is
> my first time dealing with such system and, so far, from what I’m
> reading, I know that the spins resonate between ↑↑↑ ↔ ↑↓↑ ↔ ↑↑↓ and
> that the triangle have couplings Jab, Jbc and Jca.
>
> My question is: how it is possible, using DFT, to obtain the three
> magnetic couplings (Jab, Jbc, Jca)? I’m supposing that the strategy of
> breaking the molecule in three dimers and calculating a
> broken-symmetry is not going to work, right?
>
> Thanks in advance
>
> P.S.: I’m doing my calculations using the ORCA package.
>
>
> --
> *Henrique C. S. Junior*
>
--
Nuno A. G. Bandeira, AMRSC
BioISI - Biosystems & Integrative Sciences Institute;
Faculty of Sciences, University of Lisbon
Campo Grande-C8 1749-016 Lisboa Portugal
Phone: +351 21 750 01 96
--------
https://www.researchgate.net/profile/Nuno_Bandeira
http://www.researcherid.com/rid/B-6399-2012
http://orcid.org/0000-0002-5754-7328
http://pt.linkedin.com/pub/nuno-a-g-bandeira/47/55a/2aa
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<div class="moz-cite-prefix">Dear Henrique,<br>
<br>
You're already providing the answer to something you don't know.
If the system is really spin frustrated then Jab=Jbc=Jca and the
local spin doublets should be completely degenerate in the
electronic spectrum. <br>
<br>
You can calculate as many J's as the number of spins you can flip,
many people in the literature have done so including me. I see no
reason why the strategy you propose shouldn't work. <br>
<br>
Regards,<br>
Nuno<br>
<br>
<br>
</div>
<blockquote type="cite"
cite="mid:-id%234cb-53507-181013153803-4317-IjGPtZdnRh5hn9Pq31LHhA=-=server.ccl.net">
<meta http-equiv="content-type" content="text/html; charset=utf-8">
<div dir="ltr">
<div class="gmail_default"
style="font-family:monospace,monospace">
<p class="MsoNormal" style="margin:0cm 0cm
8pt;line-height:107%;font-size:11pt;font-family:Calibri,sans-serif">Dear
colleagues, I’m working with a copper trimeric system that
have the classic triangular shape and experiences spin
frustration. This is my
first time dealing with such system and, so far, from what
I’m reading, I know
that the spins resonate between ↑↑↑ ↔ ↑↓↑ ↔ ↑↑↓ and that the
triangle have
couplings Jab, Jbc and Jca.</p>
<p class="MsoNormal" style="margin:0cm 0cm
8pt;line-height:107%;font-size:11pt;font-family:Calibri,sans-serif">My
question is: how it is possible, using DFT, to obtain the
three magnetic couplings (Jab, Jbc, Jca)? I’m supposing that
the strategy of breaking
the molecule in three dimers and calculating a
broken-symmetry is not going to
work, right?</p>
<p class="MsoNormal" style="margin:0cm 0cm
8pt;line-height:107%;font-size:11pt;font-family:Calibri,sans-serif">Thanks
in advance</p>
<p class="MsoNormal" style="margin:0cm 0cm
8pt;line-height:107%;font-size:11pt;font-family:Calibri,sans-serif"> </p>
<p class="MsoNormal" style="margin:0cm 0cm
8pt;line-height:107%;font-size:11pt;font-family:Calibri,sans-serif">P.S.:
I’m doing my calculations using the ORCA package.</p>
</div>
<div><br>
</div>
-- <br>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr"><span
style="color:rgb(139,139,139)"><font
face="monospace, monospace"><b><font
color="#808080">Henrique C. S.
Junior</font></b><br>
<br>
</font></span></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<p><br>
</p>
<pre class="moz-signature" cols="72">--
Nuno A. G. Bandeira, AMRSC
BioISI - Biosystems & Integrative Sciences Institute;
Faculty of Sciences, University of Lisbon
Campo Grande-C8 1749-016 Lisboa Portugal
Phone: +351 21 750 01 96
--------
<a class="moz-txt-link-freetext" href="https://www.researchgate.net/profile/Nuno_Bandeira">https://www.researchgate.net/profile/Nuno_Bandeira</a>
<a class="moz-txt-link-freetext" href="http://www.researcherid.com/rid/B-6399-2012">http://www.researcherid.com/rid/B-6399-2012</a>
<a class="moz-txt-link-freetext" href="http://orcid.org/0000-0002-5754-7328">http://orcid.org/0000-0002-5754-7328</a>
<a class="moz-txt-link-freetext" href="http://pt.linkedin.com/pub/nuno-a-g-bandeira/47/55a/2aa">http://pt.linkedin.com/pub/nuno-a-g-bandeira/47/55a/2aa</a>
</pre>
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