From chemistry-request@ccl.net Wed Jul 7 23:36:43 2004 Received: from atom.chem.iupui.edu (atom.chem.iupui.edu [134.68.137.125]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i684ahsu008296 for ; Wed, 7 Jul 2004 23:36:43 -0500 Received: from [10.0.1.2] (adsl-68-253-41-132.dsl.ipltin.ameritech.net [68.253.41.132]) by atom.chem.iupui.edu (Postfix) with ESMTP id 7AC60A75945 for ; Wed, 7 Jul 2004 23:43:45 -0500 (CDT) Mime-Version: 1.0 (Apple Message framework v618) Content-Transfer-Encoding: 7bit Message-Id: <92DF6D93-D099-11D8-AE4F-003065F96212$at$chem.iupui.edu> Content-Type: text/plain; charset=US-ASCII; format=flowed To: chemistry$at$ccl.net From: Kelsey Forsythe Subject: announcing Jaguar mailing list Date: Wed, 7 Jul 2004 23:45:02 -0500 X-Mailer: Apple Mail (2.618) X-Spam-Status: No, hits=3.5 required=7.5 tests=MY_DSL,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 CCL subscribers, A new mailing list is available for questions, comments and discussion of topics related to Schrodinger's Jaguar software. Goto http://atom.chem.iupui.edu/mailman/listinfo/jaglist to subscribe. Regards, Kelsey Kelsey Forsythe, PhD Director, Computational Molecular Science Facility IUPUI Chemistry LD 320 402 North Blackford St. Indianapolis, IN 46202 Ph: 317-278-2202 Fax: 317-274-4701 From chemistry-request@ccl.net Thu Jul 8 07:52:58 2004 Received: from web90106.mail.scd.yahoo.com (web90106.mail.scd.yahoo.com [66.218.94.77]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i68Cqv2W023541 for ; Thu, 8 Jul 2004 07:52:57 -0500 Message-ID: <20040708125843.64677.qmail^at^web90106.mail.scd.yahoo.com> Received: from [137.153.0.36] by web90106.mail.scd.yahoo.com via HTTP; Thu, 08 Jul 2004 20:58:43 CST Date: Thu, 8 Jul 2004 20:58:43 +0800 (CST) From: =?iso-8859-1?q?paul=20nuber?= Subject: "work function" calculation for molecule To: chemistry^at^ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-657365205-1089291523=:63232" Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=0.7 required=7.5 tests=DATE_IN_PAST_12_24, HTML_MESSAGE,MK_BAD_HTML_04,RM_ft_Iso8859 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --0-657365205-1089291523=:63232 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear all Is it reasonable to use a planewave code to calculate the ionization energy of a molecule? I mean the usual way of doing this for solid surface is that one makes a difference of the electrostatic potential at vacuum and the bulk fermi energy. thanks in advance for your answer Paul --------------------------------- Do You Yahoo!? Get your free @yahoo.com.hk address at Yahoo! Mail. --0-657365205-1089291523=:63232 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Dear all
 
Is it reasonable to use a planewave code to calculate the ionization energy of a molecule?
 
I mean the usual way of doing this for solid surface is that one makes a difference of the electrostatic potential at vacuum and the bulk fermi energy. 
 
thanks in advance for your answer
Paul


Do You Yahoo!?
Get your free @yahoo.com.hk address at Yahoo! Mail.
--0-657365205-1089291523=:63232-- From chemistry-request@ccl.net Thu Jul 8 11:10:06 2004 Received: from mx3.trentu.ca (mx3.trentu.ca [192.75.12.4]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i68GA4dI030389 for ; Thu, 8 Jul 2004 11:10:04 -0500 Received: (qmail 14653 invoked by uid 510); 8 Jul 2004 16:15:50 -0000 Received: from elewars*at*trentu.cA by mx3.trentu.ca by uid 501 with qmail-scanner-1.20rc3 (f-prot: 4.4.1/3.14.11. spamassassin: 2.62. Clear:RC:1:. Processed in 0.019087 secs); 08 Jul 2004 16:15:50 -0000 X-Qmail-Scanner-Mail-From: elewars*at*trentu.cA via mx3.trentu.ca X-Qmail-Scanner: 1.20rc3 (Clear:RC:1:. Processed in 0.019087 secs) Received: from unknown (HELO trentu.cA) (209.42.102.47) by mx3.trentu.ca with SMTP; 8 Jul 2004 16:15:50 -0000 Message-ID: <40ED7448.10107*at*trentu.cA> Date: Thu, 08 Jul 2004 12:20:24 -0400 From: Errol Lewars User-Agent: Mozilla/5.0 (Windows; U; WinNT4.0; en-US; rv:1.6) Gecko/20040113 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry*at*ccl.net Subject: CCL: conformers and rate Content-Type: text/plain; charset=us-ascii; format=flowed 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 2004 July 8 The rate of formation of products Pa and Pb from quickly interconverting conformers Ca and Cb is treated with the the Curtin/Hammett and Winstein-Holness equations (the Curtin-Hammett principle, in particular, is well-known): J. I Seeman, Chem Rev, 1983, 83, 83; E. L. Eliel, "From Cologne to Chapel Hill", ACS, 1990, pp. 31-33. Question: has anyone a reference to a discussion of the case of rapidly interconverting conformers Ca and Cb, where Ca, although the minor conformer, is the only one that can react with X to form a product CaX, through transition state Ta; intuition aside, has someone explicitly addressed whether the _experimental_ activation E is measuring the Ta-Ca energy difference, or the Ta-Cb difference? Thanks, EL =====