From owner-chemistry@ccl.net Wed Jan 3 01:30:02 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id BAA08863; Wed, 3 Jan 1996 01:25:34 -0500 Received: from relay7.UU.NET for parthi@aero.iisc.ernet.in by bedrock.ccl.net (8.7.1/950822.1) id BAA07128; Wed, 3 Jan 1996 01:25:33 -0500 (EST) Received: from iisc.ernet.in by relay7.UU.NET with SMTP id QQzwwn09999; Wed, 3 Jan 1996 01:25:14 -0500 (EST) Received: from aero.iisc.ernet.in by iisc.ernet.in (ERNET-IISc/SMI-4.1) id AA11177; Wed, 3 Jan 96 12:00:26+0530 Received: by aero.iisc.ernet.in (ERNET-IISc/SMI-4.1) id LAA05346; Wed, 3 Jan 1996 11:54:49 +0500 Date: Wed, 3 Jan 1996 11:54:49 +0500 (GMT+0500) From: S Parthiban To: chemistry@ccl.net Subject: Cl2O4 + O3 ---> Cl2O6 + O2 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters: Consider the reaction Cl2O4 + 2 O3 ----> Cl2O6 + 2 O2 The absolute energy values at MP2 level for Cl2O4 = - 1218.929344 O3 = -224.869545 Cl2O6 = -1368.803238 O2 = -149.899877 at MP2 level the energies of the products (cl2o6 + 2o2) is -1368.803238 - 149.899877 - 149.899877 = - 1668.602992 and the energies of the reactants ( cl2o4 + 2O3) is -1218.929344 - 224.869545 - 224.869545 = - 1668.668434 My question is, with the energy difference values can we say that ~~~~~~~~~~~ the reaction is endothermic and the reaction is not a favourable one. Please note that experimental work has reported that a virtually quantitative conversion of Cl2O4 to Cl2O6 has been observed by the same reaction. Every comments will be valuable. Thanks in advance Regards S. Parthiban e-mail: parthi@aero.iisc.ernet.in From guillem@gauss.uib.es Wed Jan 3 05:30:06 1996 Received: from gauss.uib.es for guillem@gauss.uib.es by www.ccl.net (8.6.10/950822.1) id FAA10500; Wed, 3 Jan 1996 05:28:18 -0500 From: Received: by gauss.uib.es; id AA12074; Wed, 3 Jan 1996 11:29:20 GMT Message-Id: <9601031129.AA12074@gauss.uib.es> To: chemistry@www.ccl.net Subject: OP analysis Date: Wed, 03 Jan 96 11:29:20 +0000 X-Mts: smtp Dear Netters, In a recent paper by Dr. R. Hoffmann (JACS, 1995, 117, 10108), he wrote: "One indication of a stabilizing or bonding interaction is a positive Mulliken overlap population (OP)". I would like to know if the OP analysis can be done with the G92 program. Many thanks in advance, G. A. Suner ------------------------------------------------------------------------ Dr Guillermo A. Suner; Dep. de Quimica, UNIVERSITAT DE LES ILLES BALEARS E-07071-Palma de Mallorca, SPAIN. E-mail: guillem@gauss.uib.es Tel: + 34 71 173498 Fax: + 34 71 173426 WWW URL: http://www.uib.es/depart/dqu/dquo/suner.html From laaksone@csc.fi Wed Jan 3 06:30:07 1996 Received: from voxopm.csc.fi for laaksone@csc.fi by www.ccl.net (8.6.10/950822.1) id GAA10918; Wed, 3 Jan 1996 06:28:09 -0500 Received: (from laaksone@localhost) by voxopm.csc.fi (8.6.12/8.6.11+CSC-2.0) id NAA02306; Wed, 3 Jan 1996 13:28:07 +0200 Content-Transfer-Encoding: 8bit Date: Wed, 3 Jan 1996 13:28:07 +0200 (EET) From: Leif Laaksonen To: chemistry@www.ccl.net Subject: Summary for chemistry software on MPP computers Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL members, The summary for my question about chemistry software for MPP computers can be reached at: http://laaksonen.csc.fi/docs/chem_mpp.htmls Regards, -leif laaksonen Ps. If you still have something to add to the discussion I'm happy to include it in my summary. ------------------------------------------------------------------- Leif Laaksonen | Center for Scientific Computing | Phone: 358 0 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 0 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi ---------URL: http://laaksonen.csc.fi/leif.laaksonen.html---------- From owner-chemistry@ccl.net Wed Jan 3 16:45:15 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id QAA18365; Wed, 3 Jan 1996 16:41:19 -0500 Received: from phem3 for U54632@UICVM.CC.UIC.EDU by bedrock.ccl.net (8.7.1/950822.1) id QAA14274; Wed, 3 Jan 1996 16:41:18 -0500 (EST) Received: from UICVM.CC.UIC.EDU (MAILER@UICVM) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HZKWOGUU348Y57XF@phem3.acs.ohio-state.edu>; Wed, 3 Jan 1996 16:41:12 EST Received: from UICVM (NJE origin U54632@UICVM) by UICVM.CC.UIC.EDU (LMail V1.2a/1.8a) with BSMTP id 0932; Wed, 3 Jan 1996 15:40:57 -0600 Date: Wed, 03 Jan 1996 15:31:41 -0600 (CST) From: U54632%UICVM.BITNET@phem3.acs.ohio-state.edu Subject: 4D-plots To: chemistry@ccl.net Message-id: <01HZKWOGUU368Y57XF@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT Hi! I'm looking for a software that will do 4D plots. I have 4 variables X,Y and Z and a scalar value N, associated with each of the X,Y, and Z. So, the data is of the nature N = f(X,Y,Z) I'd like to plot the X, Y, and Z values and associated with it, a scalar value. I did try looking at Plotmtv and Gnuplot, but with limited success. They are very good for plotting 3D-plots. I did try Matlab also, but I haven't been able to figure it out with ease. I'm still trying to figure it out.... I have access to Systat and intend taking a look at it. I was wondering if anyone might know how to generate such plots(4D), or help me out with the Matlab or Systat. Thanking you in advance, Wishing you all a very Happy New Year! -Chaya Duraiswami From ng570@andechs.pnl.gov Wed Jan 3 17:45:16 1996 Received: from andechs.pnl.gov for ng570@andechs.pnl.gov by www.ccl.net (8.6.10/950822.1) id RAA18706; Wed, 3 Jan 1996 17:41:49 -0500 Received: by andechs.pnl.gov (AIX 3.2/UCB 5.64/4.03) id AA11842; Wed, 3 Jan 1996 14:41:15 -0800 From: ng570@andechs.pnl.gov (Kirk Peterson) Message-Id: <9601032241.AA11842@andechs.pnl.gov> Subject: Last announcement: Workshop in Relativistic QM To: chemistry@www.ccl.net (Computational Chemistry List) Date: Wed, 3 Jan 1996 14:41:15 -0800 (PST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 1206 All: For those that missed the first announcement, the Environmental Molecular Sciences Laboratory at the Pacific Northwest National Laboratory in Richland, WA is sponsering a workshop by Dr. Ken Dyall in relativistic quantum mechanics. The workshop/course will take place at PNL on Jan. 15-19. The format will be similar to an intensive short course at the graduate level and will consist of 16 one hour lectures spread over 5 days with plenty of time for problem solving and questions. The material to be covered will provide the foundations for carrying out research in the area of relativistic electronic structure calculations. For more information, including online registration, refer to the web page at: http://w3.pnl.gov:2080/quantum/ Feel free to email me with any questions, etc. Kirk Peterson ka_peterson@pnl.gov -- Kirk A. Peterson Assistant Professor Department of Chemistry / Email: ka_peterson@pnl.gov Washington State University / Office: (509) 375-6350, (509) 372-7282 and / Fax: (509) 375-6631 Theory, Modeling, and Simulation Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory, K1-83 Richland, WA 99352