From chemistry-request@server.ccl.net Wed Jun 21 08:16:44 2000 Received: from hotmail.com (f9.law9.hotmail.com [64.4.9.9]) by server.ccl.net (8.8.7/8.8.7) with SMTP id IAA05963 for ; Wed, 21 Jun 2000 08:16:44 -0400 Received: (qmail 88776 invoked by uid 0); 21 Jun 2000 12:14:32 -0000 Message-ID: <20000621121432.88775.qmail@hotmail.com> Received: from 193.251.53.234 by www.hotmail.com with HTTP; Wed, 21 Jun 2000 05:14:32 PDT X-Originating-IP: [193.251.53.234] From: "Alexandre Hocquet" To: chemistry@ccl.net Subject: fukui functions revisited Date: Wed, 21 Jun 2000 12:14:32 GMT Mime-Version: 1.0 Content-Type: text/plain; format=flowed Dear CCLers, Following the Fukui function discussion initiated by H. K. Yeoh, it may be useful to recall the work of Robert Parr, defining the Fukui function as the second cross derivative of energy with respect to the number of electrons and the external potential. Defined this way, the Fukui function is a local response function and it may be computed in different ways, as shown by the recent works of : Ayers and Parr, J. Am. Chem. Soc., 2000, 122, 2010 Michalak et al., J. Phys. Chem. A., 1999, 103, 762 Korchowied and Uchimaru, J. Phys. Chem. A., 1998, 102, 10167 If "the frontier orbital concept was criticised on not having a real theoretical basis", it must be pointed out that this definition of a fukui fiunction goes "beyond" the frontier orbital approximation. Does the Fukui function really deserve a criticism adressed to frontier orbital ? ------------------------------------------------------------ Alexandre HOCQUET Laboratoire de Physicochimie Biomoléculaire et Cellulaire ESA CNRS 7033 hocquet@lpbc.jussieu.fr Fax: 0144277560 (do not dial first 0 from abroad) LPBC, case courrier 138 4 Place Jussieu, 75252 PARIS Cedex 05 France ------------------------------------------------------------ ________________________________________________________________________ Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com