From chemistry-request[ AT ]server.ccl.net Thu Feb 8 07:39:41 2001 Received: from mel.ruc.dk (mel.ruc.dk [130.225.220.27]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f18Cdew08608 for ; Thu, 8 Feb 2001 07:39:40 -0500 Received: from smtprelay.ruc.dk (smtprelay.ruc.dk [130.225.220.22]) by mel.ruc.dk (8.9.3/8.9.1) with ESMTP id NAA22480 for ; Thu, 8 Feb 2001 13:39:39 +0100 (MET) Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by smtprelay.ruc.dk (8.9.3+Sun/8.9.3) with ESMTP id NAA24399 for ; Thu, 8 Feb 2001 13:24:28 +0100 (MET) Received: from VIRGIL/SpoolDir by virgil.ruc.dk (Mercury 1.44); 8 Feb 01 13:39:40 +0100 Received: from SpoolDir by VIRGIL (Mercury 1.44); 8 Feb 01 13:39:35 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: CHEMISTRY {*at*} ccl.net Date: Thu, 8 Feb 2001 13:39:34 +0100 Subject: CCL:DFT for hydrogen bond Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: <732E1194F07 -8 at 8- virgil.ruc.dk> Dear Yubo Fan: > I know most of DFT methods are not good to the calculation of Hydrogen > Bonding. But a friend of mine told me somebody developed a DFT method > that can be used in HB calculations. What is this method? > > Are there some papers using different methods (DFT methods preferred) to > calculate HB and systematically compare them? Any advice is helpful. The following paper might be of interest to you: J. Spanget-Larsen: "Infrared absorption and Raman scattering of (Z)-3-hydroxypropenal. A density functional theoretical study", Chemical Physics 240 (1999) 51-61. A number of standard DFT procedures (BLYP, BPW91, B3LYP, B3PW91) are applied in a study of molecular and vibrational structure of 3-hydroxypropenal (malonaldehyd enol), probably the simplest species with an intramolecular O..H-O hydrogen-bond. Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Phone: +45 4674 2000 (RUC) Department of Chemistry +45 4674 2710 (direct) Roskilde University (RUC) Fax: +45 4674 3011 P.O.Box 260 E-Mail: JSL%!at!%virgil.ruc.dk DK-4000 Roskilde, Denmark http://virgil.ruc.dk/~jsl/ =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=