From chemistry-request@server.ccl.net Sun Oct 20 13:33:34 2002 Received: from rzaixsrv2.rrz.uni-hamburg.de ([134.100.32.71]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g9KHXXK11624 for ; Sun, 20 Oct 2002 13:33:34 -0400 Received: from gmx.com (lankau1.chemie.uni-hamburg.de [134.100.212.13]) by rzaixsrv2.rrz.uni-hamburg.de (8.11.6/8.11.6) with ESMTP id g9KHXXQ83292 for ; Sun, 20 Oct 2002 19:33:33 +0200 Sender: konrad@uni-hamburg.de Message-ID: <3DB2F654.5DECB251@gmx.com> Date: Sun, 20 Oct 2002 19:30:44 +0100 From: Oliver Konrad X-Mailer: Mozilla 4.75iC-CCK-MCD [de_DE] (X11; U; AIX 4.3) X-Accept-Language: de, en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Origin of Lorentz-Berthelot Mixing Rules ? Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g9KHXYK11625 Dear CCL´ers I´m doing some Molecular Dynamics Simulations and use the Lorentz-Berthelot Mixing Rules for the calculation of intermolecular interactions. Can someone give me a hint were I find something about there Ursprung und assumtions. All i have found is a note in the Book of Allen and Tildesley, that theese rules are old and venerable. thanks in advance, O. Konrad From chemistry-request@server.ccl.net Sun Oct 20 05:43:50 2002 Received: from storage.ukr.net ([212.42.64.13]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g9K9cTK06232 for ; Sun, 20 Oct 2002 05:38:30 -0400 Received: from mail by storage.ukr.net with local ID 182GfS-0004Eo-00 for chemistry@ccl.net; Thu, 17 Oct 2002 22:50:50 +0300 Received: from [194.44.230.1] by storage.ukr.net with HTTP; Thu, 17 Oct 2002 19:50:50 +0000 (GMT) From: "òÏÍÁÎ çÏÌÏÍÂ" To: chemistry@ccl.net Subject: question Mime-Version: 1.0 X-Mailer: mPOP Web-Mail 2.19 X-Originating-IP: 194.44.230.11 via proxy hades.univ.uzhgorod.ua [194.44.230.1] Reply-To: "òÏÍÁÎ çÏÌÏÍÂ" Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 8bit Message-Id: Date: Thu, 17 Oct 2002 22:50:50 +0300 Hello! My name is Roman. I am a phD student. I have a problem in calculate with Gamess program. I stady vibrations (Infra red and Raman) of different clusters, such as As-S and Ge- S system. I need help in methods for calculate optimal geometry, Hessian and Raman intensity with Gamess. That I may build z-matrics from xyz coordinates of atoms and that I can find the symmetry of cluster for Gamess input? Many thanks. mailto holomb@ukr.net From chemistry-request@server.ccl.net Sun Oct 20 16:36:06 2002 Received: from bast.u.arizona.edu ([128.196.133.225]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g9KKa6K13955 for ; Sun, 20 Oct 2002 16:36:06 -0400 Received: from localhost (okwon@localhost) by bast.u.arizona.edu (8.11.6+Sun/8.10.2) with ESMTP id g9KKa5m19701 for ; Sun, 20 Oct 2002 13:36:05 -0700 (MST) X-Authentication-Warning: bast.u.arizona.edu: okwon owned process doing -bs Date: Sun, 20 Oct 2002 13:36:05 -0700 (MST) From: Ohyun Kwon To: chemistry@ccl.net Subject: ZINDO MO visualization in G98 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers' I would like to know what is the iop option for printing population analysis of zindo in G98. I want to display molecular orbitals of zindo results by using molden program. I tried to used iop(6/7=3) as well as iop(5/33=1) or iop(5/3=2), but they do not work for molden. I would appreciate any advice on this matter. Thank you in advance! Best wishes, Tommy Kwon, Ph.D University of Arizona From chemistry-request@server.ccl.net Sun Oct 20 19:29:23 2002 Received: from berzerk.gpcc.itd.umich.edu ([141.211.2.162]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g9KNTMK19079 for ; Sun, 20 Oct 2002 19:29:22 -0400 Received: from zektor.gpcc.itd.umich.edu (zektor.gpcc.itd.umich.edu [141.211.2.203]) by berzerk.gpcc.itd.umich.edu (8.8.8/4.3-mailhub) with ESMTP id TAA12758; Sun, 20 Oct 2002 19:29:04 -0400 (EDT) Received: from localhost (brupalf@localhost) by zektor.gpcc.itd.umich.edu (8.9.1a/5.1-client) with ESMTP id TAA07860; Sun, 20 Oct 2002 19:29:04 -0400 (EDT) Precedence: first-class Date: Sun, 20 Oct 2002 19:29:04 -0400 (EDT) From: Bruce Allan Palfey X-X-Sender: brupalf@zektor.gpcc.itd.umich.edu To: Tarek Mamoun El-Gogary cc: "'CHEMISTRY@ccl.net'" Subject: Re: CCL:solvent cutoff wavelength In-Reply-To: <4C7A402190F4BD4385075D6B739AB4141394F9@mum.mans.edu.eg> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Tarek The problem with measuring the absorbance in a region where the solvent absorbs is that very little light makes it to the instrument's detector, even for the blank. Thus you would be trying to detect the difference between the very low light intensity for your reference and an even lower intensity for the sample plus solvent. In practice, most instruments allow enough stray light to reach the detector to make the measurement you're describing suspect at best. Therefore, the solvent blank does not assure a meaningful result, and subtracting the spectrum of the solvent > from the spectrum of the solution is not likely to help. Adherence to Beer's law (the linearity of absorbance with concentration) would perhaps suggest that your results are meaningful. ciao, Bruce Bruce Palfey Department of Biological Chemistry University of Michigan Ann Arbor, MI 48109-0606 On Fri, 18 Oct 2002, Tarek Mamoun El-Gogary wrote: > Dear CCL members, > I am sorry to post this general question. > I am using a double beam spectrophotometer to measure the electronic > absorption spectra of some organic compounds, so I am using the solvent as a > blank and run autozeroing before scanning the sample. My question is: should > I stop scanning at the cutoff wavelength (240 nm) of the solvent or may I > measure the samble beyond the cutoff wavelength of the solvent? As the > solvent is in the blank cell so its interference will be eliminated, is that > correct? > regards > Tarek > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > >