From owner-chemistry@ccl.net Mon May 6 05:18:01 2013 From: "Sergio Manzetti sergio.manzetti(0)gmx.com" To: CCL Subject: CCL: Modelling metal units Message-Id: <-48646-130506051639-15376-WRm2YYiWJMwmphgBQh3pkQ^_^server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary183991367831789952915" Date: Mon, 06 May 2013 11:16:29 +0200 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti() gmx.com] --========GMXBoundary183991367831789952915 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Dear CCLrs, does anyone known of a free software to model metal units of size 10-100nm in diameter, with QM/MM/MD parameters, which still follow symmetry-related properties of the models? Cheers Sergio --========GMXBoundary183991367831789952915 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Dear CCL= rs, does anyone known of a free software to model metal units of size 10-10= 0nm in diameter, with QM/MM/MD parameters, which still follow symmetry-rela= ted properties of the models?

Cheers


Sergio --========GMXBoundary183991367831789952915-- From owner-chemistry@ccl.net Mon May 6 07:55:01 2013 From: "Tennyson, Jonathan j.tennyson,+,ucl.ac.uk" To: CCL Subject: CCL: O(3P) vs. O(1S) Message-Id: <-48647-130505164656-26645-wJwNshkEyLZO6wNfOip0ug=-=server.ccl.net> X-Original-From: "Tennyson, Jonathan" Content-Language: en-GB Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 5 May 2013 20:46:46 +0000 MIME-Version: 1.0 Sent to CCL by: "Tennyson, Jonathan" [j.tennyson+/-ucl.ac.uk] Hund's rules for an open shell configuration, ---------------------- Jonathan Tennyson, Department of Physics and Astronomy, University College London, London WC1E 6BT, UK email: j.tennyson=ucl.ac.uk phone: (+44) (0)20 7679 7809 (work) (+44) (0)20 8341 0923 (home) For the second edition of my book "Astronomical Spectroscopy" see here: http://www.worldscibooks.com/physics/7574.html ________________________________________ > From: owner-chemistry+j.tennyson==ucl.ac.uk=ccl.net [owner-chemistry+j.tennyson==ucl.ac.uk=ccl.net] on behalf of Susi Lehtola susi.lehtola]![alumni.helsinki.fi [owner-chemistry=ccl.net] Sent: 05 May 2013 18:20 To: Tennyson, Jonathan Subject: CCL: O(3P) vs. O(1S) Sent to CCL by: Susi Lehtola [susi.lehtola^alumni.helsinki.fi] On Sun, 5 May 2013 03:44:29 -0400 "bonoit bonoit bonoit_10---yahoo.fr" wrote: > Sent to CCL by: "bonoit bonoit" [bonoit_10,,yahoo.fr] > Dear CCLers, > > I would like to enquire about the oxygen atom. Why this atom prefer > the triplet state O(3P) to the singlet one? Is it just a matter of > stability or is there any other reason? The triplet is energetically below the singlet. -- --------------------------------------------------------------- Mr. Susi Lehtola, PhD Postdoctoral researcher susi.lehtola!=!alumni.helsinki.fi Department of Applied Physics http://www.helsinki.fi/~jzlehtol Aalto University Finland --------------------------------------------------------------- Susi Lehtola, FT Tutkijatohtori susi.lehtola!=!alumni.helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Aalto-yliopisto ---------------------------------------------------------------http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon May 6 23:08:00 2013 From: "j j robinson jameschums(a)yahoo.com" To: CCL Subject: CCL: O(3P) vs. O(1S) Message-Id: <-48648-130506173904-25906-GCUcejhP4Bz0gSj/ofO6Tw.@.server.ccl.net> X-Original-From: j j robinson Content-Type: multipart/alternative; boundary="-852950040-1034855544-1367876335=:97824" Date: Mon, 6 May 2013 14:38:55 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: j j robinson [jameschums^-^yahoo.com] ---852950040-1034855544-1367876335=:97824 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Oxygen is paramagnetic..empirical data sometimes compliments computational = confusion. =0A=0A=A0=0AJ J Robinson - personal email - opinions are persona= l only.=0A=0A=0A________________________________=0A From: "Tennyson, Jonath= an j.tennyson,+,ucl.ac.uk" =0ATo: "Robinson, James= " =0ASent: Sunday, 5 May 2013, 22:46=0ASubj= ect: CCL: O(3P) vs. O(1S)=0A =0A=0A=0ASent to CCL by: "Tennyson, Jonathan" = [j.tennyson+/-ucl.ac.uk]=0AHund's rules for an open shell configuration,=0A= =0A----------------------=0AJonathan Tennyson,=0ADepartment of Physics and = Astronomy,=0AUniversity College London,=0ALondon WC1E 6BT, UK=0Aemail: j.te= nnyson**ucl.ac.uk=0Aphone: (+44) (0)20 7679 7809 (work)=0A=A0 =A0 =A0 =A0 = =A0 (+44) (0)20 8341 0923 (home)=0AFor the second edition of my book "Astr= onomical Spectroscopy" see here:=0Ahttp://www.worldscibooks.com/physics/757= 4.html=0A=0A________________________________________=0A> From: owner-chemis= try+j.tennyson=3D=3Ducl.ac.uk**ccl.net [owner-chemistry+j.tennyson=3D=3Ducl= .ac.uk**ccl.net] on behalf of Susi Lehtola susi.lehtola]![alumni.helsinki.f= i [owner-chemistry**ccl.net]=0ASent: 05 May 2013 18:20=0ATo: Tennyson, Jona= than=0ASubject: CCL: O(3P) vs. O(1S)=0A=0ASent to CCL by: Susi Lehtola [sus= i.lehtola^alumni.helsinki.fi]=0AOn Sun, 5 May 2013 03:44:29 -0400=0A"bonoit= bonoit bonoit_10---yahoo.fr" wrote:=0A> Sent= to CCL by: "bonoit=A0 bonoit" [bonoit_10,,yahoo.fr]=0A> Dear CCLers,=0A>= =0A> I would like to enquire about the oxygen atom. Why this atom prefer=0A= > the triplet state O(3P) to the singlet one? Is it just a matter of=0A> st= ability or is there any other reason?=0A=0AThe triplet is energetically bel= ow the singlet.=0A--=0A----------------------------------------------------= -----------=0AMr. Susi Lehtola, PhD=A0 =A0 =A0 =A0 =A0 =A0 Postdoctoral re= searcher=0Asusi.lehtola!=3D!alumni.helsinki.fi=A0 Department of Applied Ph= ysics=0Ahttp://www.helsinki.fi/~jzlehtol Aalto University=0A=A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Finland=0A---------= ------------------------------------------------------=0ASusi Lehtola, FT= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Tutkijatohtori=0Asusi.lehtola!=3D!alumn= i.helsinki.fi=A0 Fysiikan laitos=0Ahttp://www.helsinki.fi/~jzlehtol Aalto= -yliopisto=0A--------------------------------------------------------------= -http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistr= y/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt=0A=0A=0A-=3D This is autom= atically added to each message by the mailing script =3D-=0ATo recover the = email address of the author of the message, please change=0Athe strange cha= racters on the top line to the +/- sign. You can also=0Alook up the X-Origina= l-From: line in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY+/-ccl.= net or use:=0A=A0 =A0 =A0= =0A=0A=0A=A0 =A0 = =A0=0A=0ASubscribe/Unsubscr= ibe: =0A=A0 =A0 =A0=0A=0ABefor= e posting, check wait time at: http://www.ccl.net=0A=0AJob: http://www.ccl.= net/jobs =0AConferences: http://server.ccl.net/chemistry/announcements/conf= erences/=0A=0ASearch Messages: http://www.ccl.net/chemistry/searchccl/index= .shtml=0A=0A=0A=A0 = =A0 =A0=0A=0ARTFI: http://www.ccl.net/chemi= stry/aboutccl/instructions/ ---852950040-1034855544-1367876335=:97824 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Oxygen is paramagnetic..empirical data sometimes compliments computationa= l confusion.
 
J J Robinson - personal= email - opinions are personal only.
From: "Tennyson, Jonathan= j.tennyson,+,ucl.ac.uk" <owner-chemistry+/-ccl.net>
To: "Robinson, James " <james= chums+/-yahoo.com>
Sent:= Sunday, 5 May 2013, 22:46
Subject: CCL: O(3P) vs. O(1S)


Sent to CCL by: "Tennyson, Jonathan" [j.ten= nyson+/-ucl.ac.uk]
Hund's rules for an open shell configuration,

= ----------------------
Jonathan Tennyson,
Department of Physics and A= stronomy,
University College London,
London WC1E 6BT, UK
email: j.= tennyson**ucl.ac.uk
phone: (+44) (0)20 7679 7809 (work)
   =       (+44) (0)20 8341 0923 (home)
For the second editi= on of my book "Astronomical Spectroscopy" see here:
http://www.worldsc= ibooks.com/physics/7574.html

___________________________________= _____
> From: owner-chemistry+j.tennyson=3D=3Ducl.ac.uk**ccl.net [own= er-chemistry+j.tennyson=3D=3Ducl.ac.uk**ccl.net] on behalf of Susi Lehtola = susi.lehtola]![alumni.helsinki.fi [owner-chemistry**ccl.net]
Sent: 05 Ma= y 2013 18:20
To: Tennyson, Jonathan
Subject: CCL: O(3P) vs. O(1S)

Se= nt to CCL by: Susi Lehtola [susi.lehtola^alumni.helsinki.fi]
On Sun, 5 M= ay 2013 03:44:29 -0400
"bonoit bonoit bonoit_10---yahoo.fr" <owner-ch= emistry!=3D!ccl.net> wrote:
> Sent to CCL by: "bonoit  bonoit= " [bonoit_10,,yahoo.fr]
> Dear CCLers,
>
> I would like t= o enquire about the oxygen atom. Why this atom prefer
> the triplet s= tate O(3P) to the singlet one? Is it just a matter of
> stability or = is there any other reason?

The triplet is energetically below the si= nglet.
--
-----------------------------------------------------------= ----
Mr. Susi Lehtola, PhD            Pos= tdoctoral researcher
susi.lehtola!=3D!alumni.helsinki.fi  Departme= nt of Applied Physics
http://www.helsinki.fi/~jzlehtol Aalto University
                &nbs= p;                 Finland
-----= ----------------------------------------------------------
Susi Lehtola,= FT                  Tutkijato= htori
susi.lehtola!=3D!alumni.helsinki.fi  Fysiikan laitos
http://www.helsi= nki.fi/~jzlehtol Aalto-yliopisto
----------------------------------= -----------------------------http://www.ccl.net/cgi-bin/ccl/send_ccl_messag= ehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.tx= t


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