CCL: SV: 100 years of computational chemistry?
- From: Jens Spanget-Larsen <spanget.*_*.ruc.dk>
- Subject: CCL: SV: 100 years of computational chemistry?
- Date: Sat, 21 Apr 2018 16:58:24 +0000
Dear CCL:
Probably the first accurate quantum chemical calculation on a system with a
covalent chemical bond was performed by the Øjvind Burrau in 1926-27, a
Dane working at Niels Bohr's institute in Copenhagen. Burrau investigated the
dihydrogen molecular cation; he computed the binding energy, the potential
energy curve, and produced a graph of the molecular orbital wave function. The
results were briefly announced in November 1926 in 'Die Naturwissenschaften',
the full paper was published next year in 'Det Kgl. Danske Videnskabernes
Selskab. Mathematisk-fysiske Meddelelser':
Ø. Burrau (1927): "Berechnung des Energiewertes des
Wasserstoffmolekel-Ions (H2+) im Normalzustand”, Die Naturwissenschaften
16-17 (Zuschrift, 22. November 1926).
Ø. Burrau (1927): ”Berechnung des Energiewertes des
Wasserstoffmolekel-Ions (H2+) im Normalzustand”, Det Kgl. Danske
Videnskabernes Selskab. Mathematisk-fysiske Meddelelser 7, 1-18.
Yours, Jens >--<
------------------------------------------------------
JENS SPANGET-LARSEN Office: +45 4674 2710
Dept. of Science Fax: +45 4674 3011
Roskilde University Mobile: +45 2320 6246
P.O.Box 260 E-Mail: spanget#%#ruc.dk<mailto:spanget#%#ruc.dk>
DK-4000 Roskilde, Denmark Web: thiele.ruc.dk/~spanget
------------------------------------------------------
________________________________________
Fra: owner-chemistry+spanget==ruc.dk#%#ccl.net
[owner-chemistry+spanget==ruc.dk#%#ccl.net] på vegne af Salter-Duke,
Brian James brian.james.duke:-:gmail.com [owner-chemistry#%#ccl.net]
Sendt: 19. april 2018 22:54
Til: Jens Spanget-Larsen
Emne: CCL: 100 years of computational chemistry?
Sent to CCL by: "Salter-Duke, Brian James "
[brian.james.duke(!)gmail.com]
I would think many people would say Heitler and London's calculation on H2 and
the first, at least quantum chemistry, calculation on a molecule.
On Thu, Apr 19, 2018 at 08:57:09AM +0200, German Ignacio Sastre Navarro
gsastre^_^itq.upv.es wrote:
>
> Sent to CCL by: German Ignacio Sastre Navarro [gsastre{}itq.upv.es]
> Dear all,
>
> What is considered to be the founding (calculation/group/person)
> of computational chemistry?
> Have we already celebrated 100 years?
>
> Thanks
>
> Best regards
> German
>
> ----------------------------------------------------------------------
> German Sastre http://www.upv.es/~gsastre
> Instituto de Tecnologia Quimica (UPV-CSIC) e-mail: gsastre ~~ itq.upv.es
> Universidad Politecnica de Valencia Phone: +34-96-387-9445
> Av. Los Naranjos s/n, 46022 Valencia (Spain) Fax: +34-96-387-7809
> ---------------------------------------------------------------------->
--
Brian Salter-Duke (Brian Duke) Brian.Salter-Duke^-^monash.edu
Adjunct Associate Professor
Monash Institute of Pharmaceutical Sciences
Monash University Parkville Campus, VIC 3052, Australia
-= This is automatically added to each message by the mailing script =-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt--_000_A94E15A372E6194CA8719D62642F6744ED4F6744MBX2adrucdk_
Content-Type: text/html; charset="Windows-1252"
Content-Transfer-Encoding: quoted-printable
<html dir="ltr">
<head>
<meta http-equiv="Content-Type" content="text/html;
charset=Windows-1252">
<meta name="GENERATOR" content="MSHTML
11.00.9600.18838">
<style id="owaParaStyle">P {
MARGIN-BOTTOM: 0px; MARGIN-TOP: 0px
}
</style>
</head>
<body fPStyle="1" ocsi="0">
<p><font size="2" face="Courier New">Dear
CCL:</font></p>
<p><font size="2" face="Courier
New"></font> </p>
<p><font size="2" face="Courier New">Probably
the first accurate quantum chemical calculation on a system with a covalent
chemical bond was performed by the Øjvind Burrau in 1926-27, a Dane working
at Niels Bohr's institute in Copenhagen. Burrau investigated
the dihydrogen molecular cation; he computed the binding energy, the potential
energy curve, and produced a graph of the molecular orbital wave function. The
results were briefly announced in November 1926 in 'Die Naturwissenschaften',
the full paper was published
next year in 'Det Kgl. Danske Videnskabernes Selskab. Mathematisk-fysiske
Meddelelser':</font></p>
<p><font size="2" face="Courier
New"></font> </p>
<p><font size="2" face="Courier New">Ø.
Burrau (1927): "Berechnung des Energiewertes des
Wasserstoffmolekel-Ions (H2+) im Normalzustand”, Die
Naturwissenschaften 16-17 (Zuschrift, 22. November 1926).</font></p>
<p><font size="2" face="Courier
New"></font> </p>
<p><font size="2" face="Courier New">Ø.
Burrau (1927): ”Berechnung des Energiewertes des Wasserstoffmolekel-Ions
(H2+) im Normalzustand”, Det Kgl. Danske Videnskabernes Selskab.
Mathematisk-fysiske Meddelelser 7, 1-18.</font></p>
<p><font size="2" face="Courier
New"></font> </p>
<p><font size="2" face="Courier New">Yours, Jens
>--< </font></p>
<p><font size="2" face="Courier
New"></font> </p>
<p><font size="2" face="Courier New">
------------------------------------------------------<br>
JENS
SPANGET-LARSEN
Office: +45
4674 2710<br>
Dept. of
Science
Fax:
+45 4674 3011<br>
Roskilde
University
Mobile: +45
2320 6246<br>
P.O.Box
260
E-Mail: <a href="mailto:spanget#%#ruc.dk";>spanget#%#ruc.dk</a><br>
DK-4000 Roskilde, Denmark Web:
thiele.ruc.dk/~spanget<br>
------------------------------------------------------<br>
________________________________________<br>
Fra: owner-chemistry+spanget==ruc.dk#%#ccl.net
[owner-chemistry+spanget==ruc.dk#%#ccl.net] p&#229; vegne af
Salter-Duke, Brian James -id#4gs- brian.james.duke:-:gmail.com
[owner-chemistry#%#ccl.net]<br>
Sendt: 19. april 2018 22:54<br>
Til: Jens Spanget-Larsen<br>
Emne: CCL: 100 years of computational chemistry?<br>
<br>
Sent to CCL by: "Salter-Duke, Brian James "
[brian.james.duke(!)gmail.com]<br>
I would think many people would say Heitler and London's calculation on H2
and<br>
the first, at least quantum chemistry, calculation on a molecule.<br>
<br>
On Thu, Apr 19, 2018 at 08:57:09AM +0200, German Ignacio Sastre Navarro
gsastre^_^itq.upv.es wrote:<br>
><br>
> Sent to CCL by: German Ignacio Sastre Navarro
[gsastre{}itq.upv.es]<br>
> Dear all,<br>
><br>
> What is considered to be the founding
(calculation/group/person)<br>
> of computational chemistry?<br>
> Have we already celebrated 100
years?<br>
><br>
> Thanks<br>
><br>
> Best regards<br>
> German<br>
><br>
>
----------------------------------------------------------------------<br>
> German
Sastre
http://www.upv.es/~gsastre<br>;
> Instituto de Tecnologia Quimica (UPV-CSIC) e-mail: gsastre ~~
itq.upv.es<br>
> Universidad Politecnica de
Valencia
Phone: +34-96-387-9445<br>
> Av. Los Naranjos s/n, 46022 Valencia
(Spain) Fax:
+34-96-387-7809<br>
>
----------------------------------------------------------------------><br>
<br>
--<br>
Brian Salter-Duke (Brian Duke)
Brian.Salter-Duke^-^monash.edu<br>
Adjunct Associate Professor<br>
Monash Institute of Pharmaceutical Sciences<br>
Monash University Parkville
Campus, VIC 3052, Australia<br>
<br>
<br>
<br>
-= This is automatically added to each message by the mailing script
=-<br<br=<br<br>
<br<br>
http://www.ccl.net/cgi-bin/ccl/send_ccl_message<br>;
<br<br>
http://www.ccl.net/cgi-bin/ccl/send_ccl_message<br>;
<br>
Subscribe/Unsubscribe:<br>
<br>
<br<br>
<br>
Job: http://www.ccl.net/jobs<br<br>;
<br<br>
<br<br>
<br>
<br>
RTFI: http://www.ccl.net/chemistry/aboutccl/instructions</font>/</p>;
</body>
</html>