From chemistry-request@ccl.net Sat Feb 19 05:01:24 2005 Received: from sungod.ccs.yorku.ca (sungod.ccs.yorku.ca [130.63.236.104]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1JA1M7H009213 for ; Sat, 19 Feb 2005 05:01:22 -0500 Received: from curl.gkcl.yorku.ca (curl.gkcl.yorku.ca [130.63.232.224]) by sungod.ccs.yorku.ca (8.12.10/8.12.8) with ESMTP id j1J8ot9N003138 for ; Sat, 19 Feb 2005 03:50:55 -0500 (EST) Received: (from chan@localhost) by curl.gkcl.yorku.ca (8.10.0/8.10.0) id j1J8dai28450 for chemistry/at/ccl.net; Sat, 19 Feb 2005 03:39:36 -0500 (EST) From: Wai-To Chan Message-Id: <200502190839.j1J8dai28450/at/curl.gkcl.yorku.ca> Subject: more references on orbitals and reality To: chemistry/at/ccl.net Date: Sat, 19 Feb 2005 03:39:35 -0500 (EST) X-Mailer: ELM [version 2.5 PL3] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net <<<<< ....... Also check the following web site on BADER's "Speaking out to a wall of silence": http://www.scientific-computing.com/scwmayjun03profile_richardbader.html You can see how hard it is to pursue vigorous and realistic science against the main stream of the misled community. Sengen >>>>>>>>>>>>>>>> I realize that no one ever stated where Professor Richard Bader would stand in this discussion/debate over the reality of orbitals. I somehow got the impression that perhaps to you Bader is the kind of 'non-mainstream' researcher you may aspire to. Let me point out that Bader has always disseminated his ideas just like the others in the 'mainstreadm'. His work has long gained acceptance by the 'mainstream'. Some of this former students went on to join the developers of Gaussian and Gamess which have been interaced with AIMPAC a program Bader made available to the 'mainstream'. If you pick a computation paper from one of the many 'mainstream' journals > from the last decade randomly there is a good chance you will run into a study applying Bader's program as an alternate or supplementary tool to the MO theory in j phys chem, jacs, j chem phys and many others. Professor Bader himself is ready to argue people he does not agree with. I can't remember how many times Bader has pointed out works of others he considered erroneous according to his theory. Just off the top of my head I can recall him taking on Parr, Mezey, Cioslowski and many others whose name escaped me. Perhaps this is what made Bader somewhat 'non-mainstream'. But then Bader invariably presented his view in refereed which means 'mainstream' journals. Bader's AIM theory is many ways non-arbitray and hence more theoretically sound than qualitative MO theory. I don't remember Bader ever criticising experiments purported to measure orbitals or raving about AIM as a better theory. I doubt he will appreciate the kind of venomus attacks waged by John Ogilvie on researchers applying electron momentum spectrocsopy to measure MOs and later even Linus Pauling from the early 90s. If a theorist of the calibre of Richard Bader were to provide an analysis on this subject I trust that I could gain a much better understanding of what those experiments debated over in this thread is about. May I suggest that you could also make a real contribution to science by publishing in the mainstream journal. Give a try to sending an essay to perhaps J Chem Edu as the first step to educate the manstream if writing an original research article is too difficult. Wai-To Chan From chemistry-request@ccl.net Sat Feb 19 09:10:49 2005 Received: from av7-1-sn1.fre.skanova.net (av7-1-sn1.fre.skanova.net [81.228.11.113]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1JEAl7H019114 for ; Sat, 19 Feb 2005 09:10:47 -0500 Received: by av7-1-sn1.fre.skanova.net (Postfix, from userid 502) id 4158637E6D; Sat, 19 Feb 2005 14:11:40 +0100 (CET) Received: from smtp3-2-sn1.fre.skanova.net (smtp3-2-sn1.fre.skanova.net [81.228.11.164]) by av7-1-sn1.fre.skanova.net (Postfix) with ESMTP id 333FF37E47 for ; Sat, 19 Feb 2005 14:11:40 +0100 (CET) Received: from [192.168.0.98] (h19n2fls33o1006.telia.com [217.209.70.19]) by smtp3-2-sn1.fre.skanova.net (Postfix) with ESMTP id 1CA2437E52 for ; Sat, 19 Feb 2005 14:11:39 +0100 (CET) Message-ID: <42173B06.2070808^at^htu.se> Date: Sat, 19 Feb 2005 14:11:34 +0100 From: Steven Kirk User-Agent: Mozilla Thunderbird 1.0 (X11/20041206) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry^at^ccl.net Subject: Request: DFT methods for silica nanoparticles Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=2.6 required=7.5 tests=RCVD_IN_DYNABLOCK, RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello, I'm interested in simulating the detailed charge density distribution on the surface of growing silica nanoparticles (~ 3-10 nm). I'm hoping that this will be possible using DFT/pseudopotential approaches: the potential number of atoms considered in such a simulation is quite high, I know. I would be very grateful if anyone on this list could advise me on the best techniques for such simulations. I would prefer not to have to move to using empirical potentials just to make the calculation tractable. My main interest is having a reliable charge density distribution, with a view to investigations of the topology of the chage density distribution on the surface of the nanoparticles. I may also need to consider surface reconstructions and atomic substitutions in the future, so techniques that might allow a realistic model of these phenomena are also of interest to me. Any advice would be very gratefully recieved, Steve Kirk -- Dr. Steven R. Kirk Dept. of Computer Science, TMD http://taconet.webhop.org Univ. of Trollhattan/Uddevalla Ph: +46 520 475318 Fax:+46 520 475399 P.O. Box 957 Trollhattan 461 29 SWEDEN