CCL: SV: SV: 100 years of computational chemistry?



Dear Domenico,

 

I am sorry, I do not know of any English translation of Burrau's work. His pioneering contribution was discussed in the contemporary theoretical chemistry literature. But he left this field, and that is probably why he is largely forgotten by computational chemists today. Burrau had a brilliant career as a geodesist, became head of the Department of Geodesy of Copenhagen University, and State Geodesist of Denmark.  

 

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

  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 Domenico Quartarolo domenico.quartarolo*_*gmail.com [owner-chemistry_-_ccl.net]
Sendt: 21. april 2018 22:17
Til: Jens Spanget-Larsen
Emne: CCL: SV: 100 years of computational chemistry?

Dear Jens,
does there exist the english version of Burrau's article?
Best regards
Domenico

2018-04-21 18:58 GMT+02:00 Jens Spanget-Larsen spanget===ruc.dk <owner-chemistry^^ccl.net>:
Dear CCL:

Probably the first accurate quantum chemical calculation on a system with a covalent chemical bond was performed by 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] p&#229; 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(!)http://gmail.com" rel="noreferrer" target="_blank">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



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<p><font size="2" face="Courier New">Dear CCL:</font></p>
<p><font size="2" face="Courier New"></font>&nbsp;</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>&nbsp;</p>
<p><font size="2" face="Courier New">Ø. Burrau (1927): &quot;Berechnung des Energiewertes des Wasserstoffmolekel-Ions (H2&#43;) im Normalzustand”, Die Naturwissenschaften 16-17 (Zuschrift, 22. November 1926).</font></p>
<p><font size="2" face="Courier New"></font>&nbsp;</p>
<p><font size="2" face="Courier New">Ø. Burrau (1927): ”Berechnung des Energiewertes des Wasserstoffmolekel-Ions (H2&#43;) im Normalzustand”, Det Kgl. Danske Videnskabernes Selskab. Mathematisk-fysiske Meddelelser 7, 1-18.</font></p>
<p><font size="2" face="Courier New"></font>&nbsp;</p>
<p><font size="2" face="Courier New">Yours, Jens &gt;--&lt;&nbsp; </font></p>
<p><font size="2" face="Courier New"></font>&nbsp;</p>
<p><font size="2" face="Courier New">&nbsp; ------------------------------------------------------<br>
&nbsp; JENS SPANGET-LARSEN&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Office:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &#43;45 4674 2710<br>
&nbsp; Dept. of Science&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fax:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &#43;45 4674 3011<br>
&nbsp; Roskilde University&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Mobile:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &#43;45 2320 6246<br>
&nbsp; P.O.Box 260&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; E-Mail:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <a href="" href="mailto:spanget" target="_blank">spanget:+:ruc.dk">spanget:+:ruc.dk</a><br>
&nbsp; DK-4000 Roskilde, Denmark&nbsp; Web: thiele.ruc.dk/~spanget<br>
&nbsp; ------------------------------------------------------<br>
________________________________________<br>
Fra: owner-chemistry&#43;spanget==ruc.dk:+:ccl.net [owner-chemistry&#43;spanget==ruc.dk:+:ccl.net] p&amp;#229; vegne af Salter-Duke, Brian James 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: &quot;Salter-Duke, Brian James &quot; [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 &#43;0200, German Ignacio Sastre Navarro gsastre^_^itq.upv.es wrote:<br>
&gt;<br>
&gt; Sent to CCL by: German Ignacio Sastre Navarro [gsastre{}itq.upv.es]<br>
&gt;&nbsp;&nbsp;&nbsp; Dear all,<br>
&gt;<br>
&gt;&nbsp;&nbsp;&nbsp; What is considered to be the founding (calculation/group/person)<br>
&gt;&nbsp;&nbsp;&nbsp; of computational chemistry?<br>
&gt;&nbsp;&nbsp;&nbsp; Have we already celebrated 100 years?<br>
&gt;<br>
&gt;&nbsp;&nbsp;&nbsp; Thanks<br>
&gt;<br>
&gt;&nbsp;&nbsp;&nbsp; Best regards<br>
&gt;&nbsp;&nbsp;&nbsp; German<br>
&gt;<br>
&gt; ----------------------------------------------------------------------<br>
&gt; German Sastre&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; http://www.upv.es/~gsastre<br>
&gt; Instituto de Tecnologia Quimica (UPV-CSIC) e-mail: gsastre ~~ http://itq.upv.es" rel="noreferrer" target="_blank"> itq.upv.es<br>
&gt; Universidad Politecnica de Valencia&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Phone: &#43;34-96-387-9445<br>
&gt; Av. Los Naranjos s/n, 46022 Valencia (Spain)&nbsp;&nbsp;&nbsp;&nbsp; Fax: &#43;34-96-387-7809<br>
&gt; ----------------------------------------------------------------------&gt;<br>
<br>
--<br>
&nbsp;&nbsp; Brian Salter-Duke (Brian Duke)&nbsp;&nbsp; Brian.Salter-Duke^-^monash.edu<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Adjunct Associate Professor<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Monash Institute of Pharmaceutical Sciences<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Monash University Parkville Campus, VIC 3052, Australia<br>
<br>
<br>
<br>
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