From busse@chemie.fu-berlin.de Wed Dec 4 08:51:06 1996 Received: from mammoth.chemie.fu-berlin.de for busse@chemie.fu-berlin.de by www.ccl.net (8.8.3/950822.1) id IAA21064; Wed, 4 Dec 1996 08:02:01 -0500 (EST) Received: by mammoth.chemie.fu-berlin.de (1.39.111.2/16.2) id AA103964469; Wed, 4 Dec 1996 14:01:09 +0100 Date: Wed, 4 Dec 1996 14:01:09 +0100 (MET) From: Holger Busse To: molecular-dynamics-news@mailbase.ac.uk, spectroscopy-group@mailbase.ac.uk, CHEMISTRY@www.ccl.net Subject: "Hydrogen Transfer: Experiment and Theory" Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: QUOTED-PRINTABLE Deutsche Bunsen-Gesellschaft f=FCr Physikalische Chemie International Discussion Meeting "Hydrogen Transfer: Experiment and Theory" Freie Universit=E4t Berlin, September 10 - 13.1997 Organizers: H.H.Limbach and J.Manz, Freie Universit=E4t Berlin Announcement This discussion meeting will deal with all experimental and theoretical aspects of hydrogen and proton transfer dynamics in molecules embedded in different phases. The meeting will be held at the Dahlem Campus of the Fachbereich Chemie of the Freie Universit=E4t Berlin. Hotel rooms are avail= abe at a price of 80 DM/night (single room) and 110 DM/night (double room) including breakfast. A moderate registration fee will be taken. Those wishing to contribute papers should submit a brief abstract of about 200 words before April 15, 1997 as a word for windows file, either per email or diskette. Acceptance will be confirmed by 15th May 1997 and will indicate whether the paper is accepted for oral presentation or for poster presentation. The proceedings of the meeting will be published as a special issue of the Berichte der Bunsengesellschaft f=FCr Physikalische Chemie. Fo= r inclusion in these proceedings authors should submit their manuscripts not later than the conference itself. All current information concerning this conference will be announced in the Internet under http://WWW.chemie.fu-berlin.de/~htrans Correspondence should be sent to: H.H.Limbach and J.Manz, Freie Universit=E4t Berlin, Fachbereich Chemie, Takustrasse 3, D-14195 Berlin, Germany, Tel.: +49-30-838-5375, Fax :+49-30-838-5310, EMail: selim@chemie.fu-berlin.de ---------------------------------------------------------------------------= - REGISTRATION FORM FOR ALL PARTICIPANTS INCLUDING INVITED SPEAKERS Please complete and return the following form to: selim@chemie.fu-berlin.de I would like to attend the International Discussion Meeting "Hydrogen Transfer: Experiment and Theory" Freie Universit=E4t Berlin, September 10 - 13. 1997 Name: First Name: Title: Affiliation/Address: I am interested in participation at the meeting: Yes I would like to reserve room at the Studenthotel: single room for 1 person/double room for 2 persons, nights from ??? to ??? I would like to receive further circulars: Yes I would like to make a contribution: poster/oral I have been already invited for a talk: title in preliminary programme is correct/not correct Title: Authors: Affiliation: Abstract: ---------------------------------------------------------------------------= - PRELIMINARY SCHEDULE (alphabetical order of speakers) Session A: Coherent vs. Incoherent Hydrogen Dynamics 1. J.Bargon, Bonn, NMR: Ortho- and parahydrogen induced nuclear spin polarization during transition metal catalyzed reactions 2. G.Buntkowsky, Berlin: Spin quantum fynamics of D2 in transition metal complexes 3. B.Chaudret, Toulouse, France: NMR studies of transition metal hydrides 4. J.P.Daudey, Toulouse, France: Ab initio studies of transition metal hydrides 5. J.Eckert, Los Alamos, USA: Inelastic neutron scattering of transition metal hydrides 6. O.Eisenstein, Montpellier, France: Ab initio studies of transition metal hydrides 7. R.R.Ernst/R.Meyer, Z=FCrich, Switzerland: NMR hydrides and carboxylic acids 8. J.M.Lluch, Barcelona, Spain: Quantum phenomena in transition-metal polyhydride and dihydrogem complexes. Session B: Thermally Activated Proton Transfer Across or Through a Barrier 1. J.Elguero, Madrid, Spain: Proton transfer and hydrogen bonding in solid pyrazoles 2. B.Nickel, G=F6ttingen: Anomaly of triplet energy transfer from 2-(2=92-hydroxyphenyl)-benzoxazole and similar compounds exhibiting a dual phosphorescence due to intramolecular proton transfer. 3. A.J.Horsewill, Nottingham, UK: The quantum dynamics of the hydrogen Bond. 4. S.Takeda, Osaka, Japan: Proton dynamics in interacting hydrogen bonds in crystals. 5. H.P.Trommsdorf, Grenoble, France: Proton dynamics in hydrogen bonded crystals: Studies by optical spectroscopy, NMR and neutron scattering. Session C: Proton Transfer in Excited States 1. A.Douhal, Toledo, Spain: The involvement of rotational processes in the intramolecular proton or H-atom transfer cycle 2. T.Els=E4sser, Berlin, Germany: Excited state proton transfer of aromatic molecules in liquids: Femtosecond reaction dynamics, vibrational coherence and energy redistribution. 3. N.Ernsting, Berlin, Germany: ZEKE Spectroscopy of an ESIPT System: The structure of the molecular radical cation and implications for femtosecond spectroscopy. 4. R.Knochenmuss, Z=FCrich, Switzerland: Mechanistic aspects of the naphthol-to-water excited state proton transfer reaction. 5. M.Quack/M.Suhm, Z=FCrich, Switzerland: Spectroscopy and quantum dynamics of proton transfer in hydrogen fluoride complexes and their isotopomers. 6. J.Waluk, Warsaw, Poland: Excited state Proton transfer in organic molecules. Session D: Proton Dynamics and Localization in Strong Hydrogen Bonds 1. I.Alkorta, Madrid, Spain: Ab initio studies of proton transfer in condensed phase 2. G.S.Denisov/N.S.Golubev, St.Petersburg, Russia, NMR, IR, UV studies of coupled low barrier hydrogen bonded systems 3. M.M.Kreevoy, Minneapolis, USA: The Hydrogenic Potential Function in Solid Sodium Hydrogen Bis(4-nitrophenoxide) Dihydrate. 4. Ch.Perrin, San Diego, USA: Symmetries of Hydrogen Bonds in Solution. 5. J.Sauer, Berlin, Germany: Proton transfer in adsorption complexes on acidic zeolite catalysts. Ab Initio Studies. 6. S.Scheiner, Carbondale, USA: Proton transfer in electronically excited states. 7. L.Sobczyk, Wroclaw, Poland: IR, UV and NMR manifestations of proton transfer equilibria in phenols - amine systems. Session E: Proton Transfer in Complex Systems: Liquids, Surfaces, Biomolecules etc. 1. J.Brickmann, Darmstadt, Germany: Proton Migration in Water 2. M.Edgar, Berlin, Germany: Br=F6nstedt centers in surfaces 3. W.Junge, Osnabr=FCck, Germany: Rotatory Catalysis by Proton-Translocating ATP-Synthase 4. R.Hemplemann, Saarbr=FCcken, Germany: Hydrogen Diffusion Mechanism in Proton Conducting Oxides by means of Quasielastic Neutron Scattering. 5. J.T.Hynes, Boulder, USA: proton dynamics in the liquid state 6. J.Klinman, Berkeley, USA: Hydrogen Transfer in Enzyme Reactions 7. K.D.Kreuer, Stuttgart, Germany: Proton transport in oxides and hydrooxides 8. M.Parrinello, Stuttgart, Germany: Ab-initio Simulation of Proton Transfer Processes. 9. R.L.Schowen, Lawrence, USA: The Contribution of Proton Bridges to the Catalytic Power of Enzymes. From ccl@www.ccl.net Wed Dec 4 11:51:07 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id LAA22240; Wed, 4 Dec 1996 11:13:38 -0500 (EST) Received: from mail-d.bcc.ac.uk for lutz@ri.ac.uk by bedrock.ccl.net (8.8.3/950822.1) id LAA04348; Wed, 4 Dec 1996 11:13:34 -0500 (EST) Received: from ri.ac.uk (actually davy.ri.ac.uk) by mail-d.bcc.ac.uk with SMTP (PP); Wed, 4 Dec 1996 16:10:28 +0000 Received: from faraday.ri.ac.uk by ri.ac.uk (5.x/SMI-SVR4) id AA13025; Wed, 4 Dec 1996 16:12:11 GMT From: lutz@ri.ac.uk (Dr Lutz Ackermann) Received: by faraday.ri.ac.uk (950413.SGI.8.6.12) id QAA11246; Wed, 4 Dec 1996 16:12:10 GMT Date: Wed, 4 Dec 1996 16:12:10 GMT Message-Id: <199612041612.QAA11246@faraday.ri.ac.uk> To: chemistry@ccl.net Subject: G94: UNITS in SCAN Hello CCL'ers Gaussian 94' s SCAN function causes me some headache. The way, units for the stepsize are interpreted seems to be rather unpredictable. For example, I ran two rather similar jobs (see below) in which g94 acts stunningly different: ************************************** job1.log **************************** Variables: zCe -0.162 0 0. R1 2.27 2 0.05 A1 142. 2 3. Scan the potential surface. Variable Value No. Steps Step-Size -------- ----------- --------- --------- 2 2.270000 2 0.0500 3 142.000000 2 3.0000 A total of 9 points will be computed. ... Scan completed. Summary of the potential surface scan: N R1 A1 HF ---- --------- --------- ----------- 1 2.2700 142.0000 -10610.64422 2 2.3200 142.0000 -10610.64868 3 2.3700 142.0000 -10610.64848 4 2.2700 145.0000 -10610.65709 5 2.3200 145.0000 -10610.66256 6 2.3700 145.0000 -10610.66329 7 2.2700 148.0000 -10610.64848 8 2.3200 148.0000 -10610.65383 9 2.3700 148.0000 -10610.65413 ---- --------- --------- ----------- ************************************** job1.log **************************** ************************************** job2.log **************************** Variables: zCe -0.162 0 0. R1 2.353 0 0.05 A1 144. 1 2. Scan the potential surface. Variable Value No. Steps Step-Size -------- ----------- --------- --------- 3 144.000000 1 114.5916 A total of 2 points will be computed. ... Scan completed. Summary of the potential surface scan: N A1 HF ---- --------- ----------- 1 144.0000 -10610.66100 2 258.5916 -10609.94079 ---- --------- ----------- ... ************************************** job2.log **************************** In the first case, both the initial value of the angle A1 as well as the step size are being interpreted in degree (which corresponds to the default, according to the manual). In the second case however, only the initial value of the angle A1 is treated as degrees whereas the stepsize is taken in radians (yielding nonsentic geometries, of course). Has anyone encountered simmilar erratic behaviour? Is ther a way to force G94 to interprete both the initial value and the step size consistently as degrees? Thanks a lot, Cheers, Lutz. <^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^> < Dr. Lutz Ackermann > < The Royal Institution of Great Britain > < Research Assistent > < Davy-Faraday Research Laboratory > < 21 Albemarle Street > < London W1X 4BS > < UK > < > < phone : +44-171-409 2992 ext 424 > < FAX : +44-171-629 3569 > < e-mail: lutz@ri.ac.uk > < http://www.ri.ac.uk/DFRL/L.Ackermann > vvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv From ccl@www.ccl.net Wed Dec 4 15:51:10 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id PAA29301; Wed, 4 Dec 1996 15:11:50 -0500 (EST) Received: from smtp-gw01.ny.us.ibm.net for jamoral@ibm.net by bedrock.ccl.net (8.8.3/950822.1) id PAA10801; Wed, 4 Dec 1996 15:11:49 -0500 (EST) Received: (from uucp@localhost) by smtp-gw01.ny.us.ibm.net (8.6.9/8.6.9) id UAA142518 for ; Wed, 4 Dec 1996 20:11:51 GMT Message-Id: <199612042011.UAA142518@smtp-gw01.ny.us.ibm.net> Received: from slip139-92-41-208.ut.nl.ibm.net(139.92.41.208) by smtp-gw01.ny.us.ibm.net via smap (V1.3mjr) id smaxGsDe7; Wed Dec 4 20:10:49 1996 From: "Juan Ant. Morales Caridad" To: Subject: 3rd party HD for RS6000 Date: Tue, 3 Dec 1996 21:10:28 +0100 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1155 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit HI. I´m looking information about 3rd party HD for RS6000 and I've found part of a message at INFOSEEK. Please, would you send me information about it or the way I can get it. Thanks Juan A. Morales GIS Department SOPDE, SA