From chemistry-request@server.ccl.net Thu Sep 2 23:52:19 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA16746 for ; Thu, 2 Sep 1999 23:52:19 -0400 Received: from mcmail.cis.McMaster.CA (mattacf@mcmail.CIS.McMaster.CA [130.113.64.66]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id XAA01633 for ; Thu, 2 Sep 1999 23:48:06 -0400 (EDT) Received: from localhost (mattacf@localhost) by mcmail.cis.McMaster.CA with SMTP id XAA03527 for ; Thu, 2 Sep 1999 23:48:07 -0400 (EDT) Date: Thu, 2 Sep 1999 23:48:07 -0400 (EDT) From: "C.F. Matta" To: CHEMISTRY@www.ccl.net Subject: Clar's Sextet Theory Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi everybody, Could anyone point me to the key references about Clar's sextet rule of poly-condensed aromatic hydrocarbons? I will summarize. Thank you very much. Cherif ....................................................................... Cherif F. Matta tel. (905) 525-9140 ext.22502 (Graduate student) fax (905) 522-2509 Chemistry Department McMaster University Hamilton, Ontario, CANADA L8S 4M1. ....................................................................... From chemistry-request@server.ccl.net Fri Sep 3 05:15:06 1999 Received: from gerwazy.chem.uni.wroc.pl (gerwazy.chem.uni.wroc.pl [156.17.103.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA18062 for ; Fri, 3 Sep 1999 05:14:52 -0400 Received: from wchuwr.chem.uni.wroc.pl ([156.17.103.1]) by gerwazy.chem.uni.wroc.pl (8.8.8+Sun/8.8.8) with ESMTP id LAA00936 for ; Fri, 3 Sep 1999 11:15:14 +0200 (MET DST) Received: from WCHUWR/SpoolDir by wchuwr.chem.uni.wroc.pl (Mercury 1.43); 3 Sep 99 11:10:04 MET Received: from SpoolDir by WCHUWR (Mercury 1.43); 3 Sep 99 11:09:55 MET From: "Andrzej Szymoszek" Organization: University of Wroclaw (Chemistry) To: CHEMISTRY@ccl.net Date: Fri, 3 Sep 1999 11:09:47 MET Subject: CCL: Ab initio MD code Priority: normal X-mailer: Pegasus Mail v3.40 Message-ID: <629986A57@wchuwr.chem.uni.wroc.pl> Dear CCLers, I am looking for an ab initio (DFT) Molecular Dynamics code (Car-Parinello would be a keyword), preferably freeware, but commercial offers also welcomed. Who can help? regards, Andrzej Szymoszek aszym@wchuwr.chem.uni.wroc.pl Wroclaw Poland From chemistry-request@server.ccl.net Fri Sep 3 12:09:02 1999 Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA00410 for ; Fri, 3 Sep 1999 12:09:02 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.9.3/8.9.3) id MAA12814 for chemistry@ccl.net; Fri, 3 Sep 1999 12:05:29 -0400 (EDT) Date: Fri, 3 Sep 1999 12:05:29 -0400 (EDT) From: "E. Lewars" Message-Id: <199909031605.MAA12814@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: WAVEFUNCTION POEM: ANSWERS 1999 Sept 3 POEM ABOUT SCHROEDINGER'S WAVEFUNCTION Thanks very much to all who replied. John Sichel and Christoph van Wullen gave references to the original German, and Christoph van Wullen also provided the original itself. The Gaussian quote attributes the poem to Walter Hueckel, but Bloch in _Physics Today_ ascribes it to his brother Erich Hueckel. Erich is the logical attributee, since he used the Schroedinger eqn in his pioneering work; but Walter Hueckel [1] probably collaborated with Erich [2] on benzene, cyclobutadiene, etc (leading to Hueckel's rule, actually explicitly formulated later by the American chemist William von Doering [3]). [1] R. Neidlein and M. Hanack, Chem. Ber., 1980, 113, I. [2] (a) J. A. Berson, Angew. Chem. Int. Ed. Engl., 1997, 35, 2750. (b) G. Frenking, Chemie in Unserer Zeit, 1997, 31(1), 27. [3] W. von E. Doering and F. L. Detert, J. Am. Chem. Soc., 1951, 73, 876. ============== THE QUESTION: 1999 August 31 If you'll excuse me for asking a question peripheral to computational chemistry: Those of us who use Gaussian have likely come across, from its store of quotations, this ditty: Erwin with his psi can do Calculations quite a few. But one thing has not been seen: Just what does psi really mean. This was written by the famous organic chemist Walter Hueckel (brother of Erich of MO fame), about Erwin Schroedinger's wavefunction (psi). The translation is by Felix Bloch. Could someone please send me the original German and the reference to where it first appeared, or at least some book or journal in which it can be found? Thanks E. Lewars ========================= THE ANSWERS: Gar Manches rechnet Erwin schon Mit seiner Wellenfunktion. Nur wissen m'ocht man gerne wohl, Was man sich dabei vorstell'n soll. ---- #1 Matt Lynn Date: Tue, 31 Aug 1999 10:07:56 -0700 (MST) To: "E. Lewars" Subject: Re: CCL:SCHROEDINGER, PSI, POEM Prof. Lewars, Although I can't help you with your question, I'd like to ask if you would share with me the information that you learn about this poem. Best wishes, Matt ********************************************************************** Matthew A. Lynn Department of Chemistry University of Arizona Tucson, AZ 85721 ********************************************************************** ======= #2 John Sichel Date: Tue, 31 Aug 1999 15:14:48 -0300 (ADT) Subject: Re: CCL:SCHROEDINGER, PSI, POEM See Bloch's article in Physics Today, Dec.1976, p.23- He attributes it to Erich Huckel and gives the German version followed by his English translation. John Sichel Universite de Moncton ========== #3 Nilu Chakrabarti Sender: chakrabn@MAGELLAN.UMontreal.CA Date: Tue, 31 Aug 1999 14:41:08 -0400 Organization: Universite de Montreal To: "E. Lewars" Subject: Re: CCL:SCHROEDINGER, PSI, POEM hello by mistake one email was sent to your area. please excuse me for that. basically i wanted to send a copy of that poem to my friend who is a physicist. --- Nilu Chakrabarti ===================================================================== Nilmadhab Chakrabarti Departement de Chimie, Universite de Montreal, C.P. 6128, Succ. Centre-Ville, Montreal, PQ, Canada H3C 3J7. (ROOM NO. C-519) 1900 Lincoln Avenue, Apt.# 75, Montreal, PQ, Canada H3H 1H7 (LAB) 01-514-343-6111 X 3993 | [TEL] (APT) 01-514-939-1280 [FAX] [+1]-514-343-7586 [EMAIL] chakrabn@magellan.umontreal.ca ===================================================================== #4 Tucker Carrington Aug 31 '99 at 4:15 pm Sender: tucker@CHIMIE.UMontreal.CA Date: Tue, 31 Aug 1999 16:15:14 -0400 Organization: Universite de Montreal To: "E. Lewars" Subject: Re: CCL:SCHROEDINGER, PSI, POEM Dear Professor Lewars, If someone sends you the original German version I would be grateful if you would send it to me. Thank you Tucker Carrington *-------------------------------------------------------* | Tucker Carrington Jr. | | Departement de chimie | | Universite de Montreal | | Case postale 6128 | | succursale Centre-ville | | Montreal (Quebec) H3C 3J7 | | Canada | |-------------------------------------------------------| | tel: (514) 343-2123 | | e-mail: Tucker.Carrington@umontreal.ca | | fax: (514) 343-7586 | *-------------------------------------------------------* ========== #5 Christoph van Wullen Subject: Re: CCL:SCHROEDINGER, PSI, POEM To: elewars@alchemy.chem.utoronto.ca (E. Lewars) Date: Wed, 1 Sep 1999 09:32:22 +0200 (MSZ) In the book "Die Deutungen der Quantentheorie" by K. Baumann and R.U. Sexl (Vieweg, Braunschweig 1987) you will find on page 10 the german version of the poem Gar Manches rechnet Erwin schon Mit seiner Wellenfunktion. Nur wissen m"ocht man gerne wohl, Was man sich dabei vorstell'n soll. As to the source of the poem, the reader is referred to F. Bloch, Phys. Today, Dec. 1976, page 24. Interestingly the poem is ascribed to E. H"uckel in this book. ---------------------------+------------------------------------------------ Christoph van Wullen | Fon (University): +49 234 700 6485 Theoretical Chemistry | Fax (University): +49 234 709 4109 Ruhr-Universitaet | Fon/Fax (private): +49 234 33 22 75 D-44780 Bochum, Germany | eMail: Christoph.van.Wuellen@Ruhr-Uni-Bochum.de ---------------------------+------------------------------------------------ ====== #6 Anselm Horn Sender: Anselm.Horn@Organik.Uni-Erlangen.DE Date: Wed, 01 Sep 1999 12:15:56 +0200 Organization: CCC To: "E. Lewars" Subject: Re: CCL:SCHROEDINGER, PSI, POEM Hello, I read your request on the CCL: ................................ ..................................... I am very interested in the original German. Could you please send me the poem, if you obtain it ? Many thanks in advance ! Regards, Anselm Horn -- _______________________________________________________________________ Anselm Horn, Dipl. Chem. Univ. Anselm.Horn@ccc.uni-erlangen.de ___ / __| ___ Computer Chemie Centrum | / ___ / __| | | / __|| / Naegelsbachstrasse 25 \ \__ | / | | D-91025 Erlangen \___|| | \ \__ Deutschland / Germany \ \__ \___| Tel: +49 9131/85-2-6583 * Fax: +49 9131/85-2-6565 \___| http://www.ccc.uni-erlangen.de/clark/horn/index.html _______________________________________________________________________ From chemistry-request@server.ccl.net Fri Sep 3 22:45:12 1999 Received: from nucleus.harvard.edu (nucleus.harvard.edu [140.247.90.196]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id WAA03247 for ; Fri, 3 Sep 1999 22:45:12 -0400 Received: from localhost (daizadeh@localhost) by nucleus.harvard.edu (8.9.3/8.9.3) with ESMTP id WAA12361 for ; Fri, 3 Sep 1999 22:42:46 -0400 (EDT) Date: Fri, 3 Sep 1999 22:42:45 -0400 (EDT) From: Iraj Daizadeh To: chemistry@ccl.net Subject: ReferenceKuntz. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello. Sorry to pose this question: Would anyone have the title to the following paper: Kuntz, I.D. (1975) JACS 97:4362-4366.... Libs shutdown for this weekend...not on Kuntz's webpage neither... Thanks.... again my apologies Iraj