From chemistry-request@server.ccl.net Mon Feb 28 05:51:37 2000 Received: from balder.nilu.no (balder.nilu.no [128.39.104.34]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA15160 for ; Mon, 28 Feb 2000 05:51:37 -0500 Received: from afrodite.no. (afrodite.nilu.no) by balder.nilu.no (Sun Internet Mail Server sims.3.5.1998.08.08.00.06) with ESMTP id <0FQM00645ZHW5U@balder.nilu.no> for chemistry@ccl.net; Mon, 28 Feb 2000 11:51:32 +0100 (MET) Received: from eshpc (eshpc.nilu.no. [128.39.66.15]) by afrodite.no. (8.9.1b+Sun/8.9.1) with SMTP id LAA06525 for ; Mon, 28 Feb 2000 11:52:40 +0100 (MET) Date: Mon, 28 Feb 2000 11:51:14 +0100 From: =?iso-8859-1?Q?Eldbj=F8rg_Sofie_Heimstad?= Subject: Interpretation of certain local MO-descriptors To: CCL Reply-to: =?iso-8859-1?Q?Eldbj=F8rg_Sofie_Heimstad?= Message-id: <012001bf81d9$bc0b3280$0f422780@nilu.no> MIME-version: 1.0 X-Mailer: Microsoft Outlook Express 5.00.2314.1300 Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 8BIT X-MSMail-Priority: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 X-Priority: 3 Local atomic MO-descriptors, I am especially interesting in the evaluation and interpretation of the local descriptors FN (nucleophilic frontier electron density), FE (electrophilic frontier electron density), SN (nucleophilic superdelocalisability), SE (electrophilic superdelocalisability). I have a version of MOPAC where I can extract these properties, but I have some problems understanding the interpretation of the extracted values. I wonder if one should evaluate the ABSOLUTE values or not (maybe this will depend on how the equations are implemented in the different programs?). Many thanks in advance, ######################################### Eldbjørg S. Heimstad NILU Norwegian Institute for Air Research The Polar Environmental Centre N-9296 Tromsø, Norway Tel. +47-77 75 03 75 Fax. +47-77 75 03 76 E-mail: Eldbjorg.Sofie.Heimstad@nilu.no Web: http://www.nilu.no #########################################