From chan@uni-muenster.de Fri May 9 10:59:11 1997 Received: from asterix.uni-muenster.de for chan@uni-muenster.de by www.ccl.net (8.8.3/950822.1) id JAA20029; Fri, 9 May 1997 09:42:35 -0400 (EDT) Received: from localhost (chan@localhost) by asterix.uni-muenster.de (8.7.5/8.7.5) with SMTP id PAA140994 for ; Fri, 9 May 1997 15:42:13 +0200 X-Authentication-Warning: asterix.uni-muenster.de: chan owned process doing -bs Date: Fri, 9 May 1997 15:42:13 +0200 (MES) From: "Jerry C.C. Chan" To: chemistry@www.ccl.net Subject: Chemical Softness by DFT 2 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Netters, Last week I posted a question concerning the determination of chemical hardness (or softness) of the metal centre of a TM complexes. Maybe the way I asked the question was not specific enough, I just received two mails asking for the summary. So I try to write down my thinking explicitly and hope that someone in the net, who could not tolerate the naiveness or even mistakes of my post, would kindly comment on it. I will summarize. I want to determine the chemical hardness of the metal centre of a charged TM complexes. The method that comes to my mind is to do a HF calculation and get the MO spectrum. Based on the Koopmans' theorem the hardness of the complexes would be (E_LUMO - E_HOMO)/2. Even my thinking is correct, HF calculation seems to be unreliable for TM complexes and correlated methods are usually very expensive. Therefore last time I enquired the possibility of using DFT methods as an alternative although Koopman's theorem does not hold for KS orbitals. By the way, I have heard that Fukui function is somehow related to the chemical hardness but I don't have the recipe. Many thanks, Jerry ****************************************************************** * Universitaet Muenster phone: 0049-251-83-29156 * * Institut fuer Physikalische Chemie fax: 0049-251-83-29159 * * Schlossplatz 4-7 * * D-48149 Muenster * * Germany * ******************************************************************