*************************************************************** **** **** **** ESF Programme **** **** **** **** RELATIVISTIC EFFECTS IN HEAVY ELEMENT CHEMISTRY **** **** AND PHYSICS **** **** **** *************************************************************** Newsletter No. 19 (June 15, 1996) ______________________________________________________________ Editor: Bernd Hess, hess@uni-bonn.de Tel. 49-228-732920 FAX 49-228-732551 ______________________________________________________________ The programme 'Relativistic Effects in Heavy-Element Chemistry and Physics' ('REHE') has been initiated by the European Science Foundation in November 1992 and it is expected to run for 5 years, i.e. from 1993 through 1997. The programme is intended to strengthen the in- dicated "field" and to facilitate interactions between European scientists concerned with related topics. The 'Steering Committee' of the programme has at present the following members: E. J. Baerends (Amsterdam) J.P. Daudey (Toulouse) K. Faegri (Oslo) I.P. Grant (Oxford) B. Hess (Bonn, Vice-Chairman) H. U. Karow (ESF) J. Karwowski (Torun) P. Pyykko (Helsinki, Chairman) K. Schwarz (Vienna) A. Sgamellotti (Perugia). ================================================================================ --- E D I T O R I A L Please send material for the forthcoming newsletter to my attention, hess@uni-bonn.de The newsletter will be sent out every second month around the 10th day of the month. Contributions should arrive in Bonn until the end of the preceding month. | The next newsletter (#20) is scheduled for Beginning of August 1996. | Please send your contributions until end of July 1996. Please send material >by e/mail< that enables us to fill the following topics in forthcoming newsletters Please note that my FAX number is not correct as given in previous newsletters. Please change your records accordingly. The correct FAX number is 49-228-732551 (instead of 2251, which is incorrect). All REHE newsletters are available on www under URL http://pcgate.thch.uni-bonn.de/tc/hess/esf/nl.html see also the URL of the European Science Foundation http://www.esf.c-strasbourg.fr ================================================================================ --- F E L L O W S H I P S In the framework of the REHE programme, there is support available for visits of doctoral students and also for senior scientists at institutions in a foreign partner country. This support covers visits lasting 2-4 months ("long-term visits") which will give the holders time to acclimatize to the methods used in the host laboratory as well as short visits ("short-term visits") of only a few days. Please send a short application detailing the project, the names of the scientists involved and the aproximate date and duration of the visit to either Pekka Pyykko or Bernd Hess. Please refer to REHE newsletter #16 for details. Please indicate >who wants to go >when >where, >what shall be done and >how much money (in FRF) is required. As a rule, the steering committee members will decide on the applications on occation of ther meetings. Applications for visits that require decision in the interim time between steering committee meetings may still be handled by means of consultation within the steering group. After the journey, a short report about the scientific accomplishments is required. Please send a version by e-mail in a form suitable for publication in a REHE newsletter to hess@uni-bonn.de Should the planned dates of your stay change for any reason, you are requested to notify the Chairman and the Vice-Chairman (preferrably by e-mail) as soon as possible with a copy to the ESF. ================================================================================ --- R E S E A R C H N E W S AND R E L A T E D I N F O R M A T I O N Summaries of recent research or comments to it (up to 1 page), which are of general interest to the 'REHE' community, may be submitted by any colleague preferrably by E-mail to my attention. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ [communicated by Robert Polly] Investigation of intermetallic IaHg molecules During the time from November 1993 to November 1995 a close collaboration between the Inst. f. Theoretische Chemie, Universitaet Bonn and the Institut fuer Experimentalphysik, Technische Universitaet Graz, was established. The participating members of these two institutes are: Universitaet Bonn: Matthias M. Gleichmann Bernd A. Hess Technische Universitaet Graz: Dieter Gruber Robert Polly Laurentius Windholz The goal of this collaboration was the investigation of the physics and chemistry of intermetallic molecules of the groups Ia and IIb. From the theoretical side, the energy potentials of LiHg, NaHg and CsHg have been calculated [1-3], employing methods of relativistic quantum chemistry developped recently. The results were used to interpret chemiluminiscence spectra of LiHg and NaHg. Spectroscopic investigations of these two molecules proved the theoretical results to agree with the experimental results [1-3]. Furthermore it was possible to find several laser-assisted production mechanisms to form the IaIIb molecules via reaction of electronically excited states: (i) the photochemical production of the IaIIb molecule is accomplished in a collision of a Ia_2 molecule with a IIb atom (one of the collision partners is in an excited state), [1,2,6-9] (ii) the reactive three-body collision pruduces the IaIIb molecule in a collision between an Ia atom and an IIb atom (one of these atoms have to be excited) in the prescence of a third atom (Ia, IIb, buffer gas atom) [3,8,10] and (iii) the formation of the IaIIb molecule in a photoassociation process [1,6,7]. The spectroscopic parameters of the ground state of the CsHg molecule determined by the averaged coupled pair functional (ACPF) are in good agreement with former experimental results. The inclusion of spin-orbit interaction in the calculations of the excited states proved to be very important. Experiments in a cell containing Cs and Hg to confirm these results are under preparation in Graz. Papers connected with this REHE project: [1] The LiHg (2^2 \Sigma_{3/2} - X^2 \Sigma_{1/2}) system D. Gruber, X. Li, L. Windholz, M. M. Gleichmann, B. A. Hess I. Vezmar, G. Pichler J. Phys. Chem. (to be published) [2] The NaHg red bands revisited D. Gruber, U. Domiaty, X. Li, L. Windholz, M. Gleichmann, B. A. Hess J. Chem. Phys. 102 (13), 5174 (1995). [3] Production of the NaHg Molecule by reactive three body collsisions following energy transferring processes of laser excited Na(3_2P) atoms D. Gruber, U. Domiaty, K. Iskra, S. Dinev, L. Windholz J. Phys. Chem. 100 (17), 7078 (1996). [4] Collision-indcuced fluorescence of Cs_2: the 3^1 \Sigma_u^+ - X^1 \Sigma_g^u system R. Polly, D. Gruber, L.Windholz, H. Jaeger Chem. Phys. Lett. 249, 174 (1996) [5] CsHg R. Polly, D. Gruber, L. Windholz, M. M. Gleichmann, B. A. Hess J. Chem. Phys. (to be published) Related papers: [6] Vibrational constants an long-range potentials of the LiHg (X_{1/2}) ground state D. Gruber, X. Li Chem. Phys. Lett. 240, 42 (1995). [7] Study of the LiHg excimer: Blue-green bands D. Gruber, M. Musso, L. Windholz, M. M. Gleichmann, B. A. Hess, B F. Fuso, M. Allegrini J. Chem. Phys. 101 (2), 929 (1994). [8] Laser-driven channels of reactive collisions in Na plus Cd vapors M. Allegrini, G. De Filippo, F. Fuso, D. Gruber, L. Windholz, M. Musso Chem. Phys. 187, 73 (1994). [9] Theoretical analysis of the emission spectro of the NaCd excimer C. Angeli, M. Persico, M. Allegrini, G. De Filippo, F. Fuso, D. Gruber, L. Windholz, M. Musso J. Chem. Phys. 102, 7782 (1995). [10] Production of the electronically excited NaCd excimer via resonant excitation of the metastable Cd(5p^3P_1) level D. Gruber, U. Domiaty, L. Windholz, H. Jaeger, M. Musso, M. Allegrini, F. Fuso, A. .Winkler J. Chem. Phys. 100, 8103 (1994). [11] Hg atom M. M. Gleichmann, B. A. Hess Chem. Phys. Lett. 227, 229 (1994). [12] Relativistic all-electron ab initio calculations of ground and excited states of LiHg including spin-orbit effects M. M. Gleichmann, B. A. Hess J. Chem. Phys. Lett. 101, 9691 (1994). ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ================================================================================ --- C O N F E R E N C E N E W S 'Conference News' (in general they should NOT overrun about 1 page) may be provided by organizers or their scientific secretaries. -- For meetings and workshops supported by ESF the submission of such a report is a m u s t . To facilitate my job the reports should be forwarded to my attention via E-mail. Also please send information about conferences that might be of interest for the members of the REHE community. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ [communicated by Jon Laerdahl] Final report for the Workshop H E R E C HEAVY ELEMENTS AND RELATIVISTIC EFFECTS IN CATALYSIS. A workshop organized under the REHE program of the European Science Foundation. March 8 - 10, 1996 at Soria Moria Conference Center, Oslo, Norway. The purpose of the workshop was to bring together experimentalists working with heavy element compounds in catalysis and synthesis and theoreticians presently involved in the development of methods for quantitative description of systems where the relativistic effects are significant. The workshop was attended by 39 participants and was organized by Ole Henrik Ellestad, Odd Gropen, Knut Faegri jr. and Jon Laerdahl. The late Jan Almloef was also a member of the organizing committee at an early stage. He was remembered with one minute of silence at the opening of the workshop. The first speaker on Friday morning was Prof. C.R.A. Catlow from the Royal Institution (London) with a lecture on stucture and dynamics in catalytic systems. His focus was mainly on zeolites and microporous systems and theoretical modelling of these systems by molecular mechanics. He presented his groups extensive studies of crytal growth, surfaces and surface reactions. The next speaker was Prof. Bruno Chaudret (Toulouse) with a talk on experimental studies of 'Chemical and spectroscopic studies of heavy transition metal polyhydrides' in which he focused on his studies of dihydrogen and bis(dihydrogen) complexes. It was commented on the necessary and essential bulky substituents of these complexes which makes them a little more tricky to study by theoretical methods. After lunch Prof. Bernd Hess (Bonn) was the first speaker with his talk 'Methodological aspects of calculations on transition metal compounds'. Among the many subjects covered in his talk was the Douglas-Kroll scheme, DFT methods and some examples of studies of quite complex systems containing heavy elements. The last speaker before the poster session was Prof. H. Schwarz (Berlin) with his talk on 'Activation of small molecules by 'heavy' metal ions: theory and experiment'. His group uses mass spectroscopy (MS) to study activation of small molecules as CH4 and CH3X (X=Halogen) by single transition metal ions and they have detected catalytic cycles in the gas phase. These systems are also very well suited for theoretical investigations as they are gas phase reactions between small molecules. Saturday morning the first lecture was Prof. Per Siegbahn's (Stockholm) talk on 'Quantum chemical calculations on metal complexes with metals ranging from scandium to mercury'. He gave an introduction about his very promising PCI-X scheme and described several theoretical investigations of catalytic reactions. Among these were CH4-activation, the Shilov system and study of Hg photosenzitation. Prof. Mike Heinekey (Seattle) gave his lecture on quantum mechanical exchange couplings in metal polyhydrides. His group uses multinuclear NMR studies to investigate the properties of dihydrogen complexes. Heinekey showed how the NMR exchange coupling constants serve as a sensitive indicator of the structural and dynamical proerties of these compounds. After lunch Prof. R.A. van Santen (Eindhoven) talked about his work on the reactivity of transition metal clusters and surfaces. He presented theoretical studies of hydrocarbon and CO adsorbtion on transition metal surfaces and clusters by DFT investigations. Among several other topics the geometry changes in the surface and the adsorbate due to adsorbtion was described. The last speaker on Saturday was Dr. Michael Dolg (Dresden) on the subject 'Ab initio calulations of heavy-element systems with energy- consistent Ab initio pseudo potentials (PP)'. His relativistic energy adjusted PP are adjusted only to experimental observables and not to f.ex. orbital energies from other ab initio calculations. Many quite impressive results for calculated spectroscopic parameters were presented both for small and rather large molecular systems containing heavy transition and f-block elements. Sunday morning the first lecture was given by Prof. Mats Tilset (Oslo) on 'M-H bond cleavage reactions in 17- and 18-electron transition metal hydrides'. Tilset has studied these complexes by electrochemical and spectroscopic methods in suitable aprotic solvents. Among the phenomena presented were the oxidative activation of MH bonds toward heterolytic and homolytic cleavage, and the use of 1-electron oxidation to couple two hydride ligands in compounds known to be classical polyhydrides. Dr Luuk Visscher (Groningen) was the last speaker and gave an overview of the MOLFDIR program package and the status of 4-component relativistic calculations. The recently developed 4-component CCSD code was very quick compared with the DHF and integral transformation which still are the bottleneck in these calculations. Dr. Visscher discussed several schemes for reducing the size of the very demanding 4-component calculations f.ex. by leaving out integral classes. He argued that the assumption the the importance of the integral classes goes as (LL|LL), (LL|SS), (SS|SS) then (LS|LS) maybe rather should be (LL|LL), (LL|SS), (LS|LS) then (SS|SS). He also showed promising examples of calculations where the whole class of (SS|SS) integrals had been left out and compensated by a simple Coulombic repulsion of effective charges placed on the nucleii. Prof. Odd Gropen (Tromso) summed up the workshop where 10 invited speakers representing both theoreticians and experimentalists had given rather comprehensive plenary lectures. After each lecture followed engaged discussions about the theoretical and experimental methods, demonstrating the advantages of establishing a closer contact between experimentalists and theoreticians. Jon K. Laerdahl Knut Faegri jr. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ [communicated by Walter Greiner] Report on the Workshop ``e+ e- - spectra in heavy ion collisions'' (Kassel, May 7-8, 1996) The main purpose of this workshop has been to illuminate the experimental findings concerning narrow e+ e- - line structures in the collisions of very heavy ions. Over the last 15-20 years such lines have been reported by the GSI- groups EPOS ( Greenberg (Yale), Cowan ( Livermore), Schwalm (Heidelberg), Bokemeyer (GSI), Bethge (Frankfurt) and others ) and ORANGE (Kienle (M\"unchen), Koenig and Kozhuharov (GSI), and others). Recent new improved experimental set-ups at Argonne and GSI were unable to confirm the former findings. In order to find out what to believe and what not to believe of the experimental reports over the last 15 years I tried to bring together the principal investigators of the various groups and their associates. This was already rather difficult, because : 1. the chief investigator of the Argonne experiment, Prof. R. Betts, was not allowed to participate: The final excuse was that Dr. Schiffer, one of the nuclear physics leaders at Argonne, celebrated his 65th birthday at the time of this symposium. The representative of the Argonne experiment was Dr. M. Rhein who participated in this experiment for two years, but has left Argonne half a year ago and is now working in industry. 2. Prof. Kienle, the principal investigator of the ORANGE- group, had exactly at the time of the symposium chancellor Kohl as a visitor in M|nchen to celebrate Prof. Heinz Mayer-Leibniz`s 85th birthday. However W. Koenig and Dr. U. Leinberger did well represent this group. 3. Prof. Greenberg (Yale) , one of the principal investigators of the ORANGE experiments, and also participant in the Argonne experiment had severe health problems. However, Prof. D. Schwalm (Heidelberg), Dr. H. Bokemeyer (GSI) and Dr. T. Cowan (Livermore) represented this group very well. The arranged program was the following: May 7 14.00 W. Greiner Theoretical Motivation - What do we want to learn 14.30 D. Schwalm New results from the EPOS experiment 15.30 U. Leinberger New investigations of electron-positron pair emission using the double ORANGE apparatus 17.00 M. Rhein Results from the APEX experiment at Argonne 18.00 T. Cowan Analysis of earlier and new positron experiments May 8 9.00 Ch. Hofmann Conversion processes in heavy atoms 9.50 H. Schmidt-B\"ocking K- shell ionisation in superheavy collision systems 11.00 H. Backe Delta electron spectra in heavy-ion collisions 12.00 W. Greiner Concluding remarks Very extensive discussions followed. Prof. Schwalm claims that all the formerly found narrow e+ e- peaks (over a period of nearly 15 years) are statistical fluctuations. This was contradicted by Dr. Cowan, who showed results from various experiments for the same systems and windows carried out and analysed by different people, yielding identical spectra with identical peak structure. Dr. Cowan also argued that the Argonne data and their analysis could not show the line structures formerly observed at GSI. According to his estimate the lines would disappear in the dynamical e+ e- background. The Yale reanalysis (wedge cuts....) of the Argonne data according to Cowan and Greenberg shows again the old line structures with 4-5 standard deviations. A rather ``hot'' highpoint of the discussions was reached when Dr. Cowan claimed that his results of the Yale analysis was also obtained by other members of the Argonne group, which was denied by Dr. Rhein. This led Dr. Cowan to show such results and Dr. Rhein stated that those were ``not approved by the group to be publically shown''. This left an uneasy (non scientific) feeling in most participants. Scientific results should always be revealed to the interested community. Anyhow, for me it is unclear what to believe and what not. It is hard to accept that all the narrow line structures observed during the last 10-15 years are now statistical fluctuations. If this is the case, than in a number of experiments carried out in the past decade the experimenters must have been ``psychologically trapped'' to always find peak structures at the right place. If, however, the Yale group is right, then 1. the narrow peaks must originate out of the centre of mass system. Only this line width is compatible with the ``observed'' one. 2. they appear only in a very narrow ion energy window at the Coulomb barrier (thick target experiments or thickening targets will then have severe problems) If these two points were combined with the 10- years old theoretical results, that high precision experiments do not have room for the existence of new particles and their decay into e+ e-, the only meaningful conclusion would be that one is observing some sort of (nuclear or atomic) conversion within the united - atom- system. Then, for U+U, U+Cm and heavier systems also the spontaneous positron decay line in the singles spectra should be seen. Such experiments have up to now not been carried out in conjunction with the e+ e-- coincidences. The latter were ``observed'' mostly in undercritical systems ( e.g. U+ Ta, U + Pb, .....) and in U + Th (which is overcritical, but the spontaneous e+ line is expected to be small and at the rising side of the dynamical positron spectrum - therefore hard to be observed). I would draw the following conclusions: 1. The experimenters must clearly find out what we can believe of their findings and what not. 2. It is desirable to pin down the existence of an energy window. 3. The study of overcritical systems like U+U, U+Cm, ... (both coincidences as well as singles) is called for. 4. Additional information on the diving of the overcritical K- shell can be obtained from a) precision measurements of K- and L-shell -hole production in overcritical systems, b) precision study of quasimolecular X- rays for such systems (this was stressed by H. Schmidt- B\"ocking), c) study of electron spectra in connection with mass transfer, d) the additional experimental trigger of large mass transfer between the colliding nuclei may help to focus on long sticking times. The search for the vacuum decay in overcritical fields is fundamental. It has analogies in other areas of physics (quark confinement, Hawking radiation, deformation of the Dirac sea in nuclei - compressed nuclei). These issues are so important for our understanding of vacuum and matter and of modern field theory, that they demand clarification and verification. (Walter Greiner) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ [communicated by Pekka Pyykko] ****************************************************************** **** **** **** Winter School in Theoretical Chemistry **** **** **** **** DETERMINATION OF NUCLEAR QUADRUPOLE MOMENTS **** **** **** ****************************************************************** TIME: 9-11 December, 1996. (Start at 1030 on Monday) VENUE: Department of Chemistry, University of Helsinki, A.I. Virtasen aukio 1, Helsinki, Finland. LANGUAGE: English. LECTURERS (preliminary list): U. Kaldor (Tel Aviv): Coupled-cluster approach to q L.N. Labzowsky (St. Petersburg): QED aspects, 1/Z methods, dynamical models and nuclear size effects P. Pyykko"(Helsinki): Semiempirical corrections A.J. Sadlej (Lund): Molecular q calculations K. Schwarz (Wien): Solid-state q calculations [THESE ARE CONFIRMED OR CONDITIONALLY CONFIRMED] "Nuclear theoretician" (Glaudemans, Lipas?) "Atomic experimentalist" (Berlin, Virginia?) "Molecular Dirac-Fock man" (Quiney, Visser ?) Bartlett, Jo"nsson, Olsen ?? CONTRIBUTED Any member of the School is welcome to put up PAPERS: a poster on the premises. PROCEEDINGS: None. LEVEL: Post-graduate and research, for scientists already involved in computational quantum chemistry. The course will give 1 credit. ADMISSION: The participants are requested to register by 15 November, 1996 to the address below. The sooner you can do it, the better, due to room reservation problems. LOCAL SECRETARY: Mrs. Susanne Lundberg, Dept. of Chemistry, P.O.Box 55 (A.I. Virtasen aukio 1), 00014 University of Helsinki, Finland. Telephone: 358-0-191 40170. FAX: 358-0-191 40169. E-mail: Susanne.Lundberg@helsinki.fi _____________________________________________________________________ Enclosure 3: The earlier Winter schools 1985-95 F: Pekka.Pyykko@helsinki.fi T: 1996 Lecturers D: 18 April, 1996 S: Previous Schools Dear Speakers, 1. Character of school: Some of you may be wondering what were the previous schools like or who are the local participants? Their level will range from graduate students to postdoctoral level and professors. Some of the first-mentioned may take the thing for credit, the rest just want to learn something new. Most people will have a physical chemistry/ chemical physics/molecular physics background, but we also always have tried to have people from the application area of each particular year. To give you an idea, the earlier Schools, and lecturers, were: 1985 Applied Quantum Chemistry (Gropen, Roos, Wilson) 1986 Liquid Crystals (Emsley, Luckhurst, Sjo"blom) 1987 Quantum Chemistry (Bursten, Pajunen, A.J. & J. Sadlej) 1988 Molecular Dynamics and Quantum Pharmacology (Gilbert, A. Laaksonen, Lohr, Pietila", Teleman, Weinstein) 1989 New Chemical Species and Their Detection (Boggs, Bowmaker, Clark, Frenking, Grotemeyer, Handy, Jalonen, Pyykko") 1990 DNA, Heavy Metals and their Interactions (Balch, Laitalainen, Osman, Pyykko", Schwerdtfeger, Wahlgren) 1991 Quantum Chemistry of Complex Systems (Adamowicz, Helgaker, Joergensen, Karelson, Karlstro"m) 1992 Condensed Matter: From Metals to Membranes (Ala-Nissila", Eriksson, Kokko, A. Laaksonen, Mu"ller-Plathe, Puska) 1993 Colloid Chemistry in Materials Science (L. Laaksonen, Lemmetyinen, Rosenholm, Sjo"blom, F. Sundholm) 1994 Relativity and Pseudopotentials (Daudey, Heully, Marian, Pyykko", Teichteil, Wahlgren) 1995 Calculation of NMR Parameters (Dederichs, Fleischer, Gauss, Jokisaari, Kaupp, Kutzelnigg, Nakatsuji, Oddershede, Pyykko", Ruud) The 1994 program was organized by the Toulouse group. The school was supported by REHE (the research programme 'Relativistic Effects in Heavy- Element Chemistry and Physics' of the European Science Foundation). Of the 25 foreign participants, most came from Central or Eastern Europe. The 1995 workshop was supported both by REHE and NorFA. For graduate students, a test will be arranged afterwards, if necessary. If this should be needed, we might like to have a couple of questions (and answers, unless those are obvious) and literature definition, if any. Please bring them with you. Otherwise we are not even bothering you with an abstract.) In practice, almost all of the few theoretical chemists in Finland seem to like to come. The topic was totally changed every year. The atmosphere has been intensive and informal. The 1985-94 events took place in the old building at Et. Hesperiankatu 4. It was small and shabby but had its dilapidated charm. No deterioration of the spirit was, however detected in 1995, in the shiny new building at A.I. Virtasen aukio 1. Cordially welcome, Pekka Pyykko" ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ================================================================================ --- P A P E R S F U N D E D B Y R E H E >>> please send a preprint of papers funded by REHE to Bernd A. He\ss, >>> Institut f\"ur Physikalische und Theoretische Chemie, Universit\"at Bonn, >>> 53115 Bonn, Germany ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ [communicated by Antonio Sgamelotti] P. Belanzoni, E.J. Baerends, S. van Asselt and P.B. Langewen "Density Functional Study of Magnetic Coupling Parameters. Reconciling Theory and Experiment for the TiF3 Complex" J. Phys. Chem. 99, 13094 (1995). P. Belanzoni, N. Re, M. Rosi, A. Sgamellotti, E.J. Baerends, and C. Floriani "Theoretical investigation on inorganic system and aggregates by density functional methods" in "Syntheses and Methodologies in Inorganic Chemistry - New Compounds and Materials" S. Daolio, E. Tondello, P.A. Vigato, Eds., 5, 432 (1995). P. Belanzoni, M. Rosi, A. Sgamellotti, E.J. Baerends and C. Floriani "On the electronic structure and bonding of the polynuclear aryl derivatives of the group IB metals Cu5(C6H5)5, Ag4(C6H5)4 and Au5(C6H5)5 by density functional theory" Chem. Phys. Lett. in press ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ --- P O S I T I O N S available ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ [no material for this section in the current newsletter] ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ================================================================================ --- P O S I T I O N S sought ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ [no material for this section in the current newsletter] ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ================================================================================ --- ADDRESS LIST The REHE address list comprises 182 scientists as of June 15, 1996; the next address list will be provided with newsletter no. 22 This newsletter is mailed to all collegues presently in the REHE mailing list. If you don't find your name in the list below, please complete the form and send it back per e-mail to hess@uni-bonn.de >>> PLEASE include TEL, FAX, E-MAIL <<< ================================================================= I am interested in receiving the REHE newsletter NAME ----------------------------------------------------------------- ADDRESS ----------------------------------------------------------------- ----------------------------------------------------------------- TEL ----------------------------------------------------------------- FAX ----------------------------------------------------------------- E-MAIL ----------------------------------------------------------------- MAIN RESEARCH INTERESTS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ BELGIUM 1) Michel Godefroid CANADA 2) S.P. Goldman 3) Vedene H. Smith,Jr. DENMARK 4) Gustavo Adolfo Aucar <09a02gaa@arunne.bitnet> 5) Jens Peder Dahl 6) Hans J\o rgen Aa. Jensen 7) Jens Oddershede 8) Sten Rettrup 9) Stephan P.A. Sauer ESTONIA 10) Uko Maran FINLAND 11) Tapio T. Rantala 12) Nino Runeberg 13) Dage Sundholm FRANCE 14) P. Braunstein 15) H. Chermette 16) Chantal Daniel 17) J. P. Desclaux 18) Pascal H. Fries 19) Jean-Louis Heully 20) Paul INDELICATO 21) Elise Kochanski 22) Michel Pelissier 23) Marie-Madeleine ROHMER 24) Christian Teichteil GERMANY 25) Aleksey B. Alekseyev 26) Dirk Andrae 27) John BANHART 28) Robert J. Buenker 29) Zhengli Cai 30) Klaus Capelle 31) Michelle Carnell 32) Christian Chang 33) Geerd H. F. Diercksen 34) Klaus Dietz 35) Michael Dolg 36) Reiner Dreizler 37) Carsten Duesterhoeft 38) Hubert Ebert 39) Eberhard Engel 40) Roland Feder 41) Timo FLEIG 42) Gregor-Martin Fehrenbach 43) Robert Franke 44) Burkhard Fricke 45) Lothar Fritsche 46) Norbert Geipel 47) Walter Greiner 48) E.K.U. Gross 49) Christoph Heinemann 50) J\"urgen Hinze 51) Siegfried Huebener 52) Martin Kaupp 53) Stefan Keller 54) Dietmar Kolb 55) Karl Klinkhammer 56) J. Hrusak 57) J. V. Kratz 58) J. K\"ubler 59) W. Kutzelnigg 60) J. Ladik 61) M. Mahnig 62) Christel M. Marian 63) Franz Mark 64) Christoph Maerker 65) Martin Moedl 66) Konstantin M. Neyman 67) Andreas Nicklass 68) Edgar Ottschofski 69) Valeria Pershina 70) S.D. Peyerimhoff 71) H. Pilkuhn 72) Bernd Reichert 73) Markus Reiher 74) Manuel Richter 75) Notker R\"osch 76) Matthias Schaedel 77) Werner Scheid 78) Paul von Ragu\'e Schleyer 79) Hubert Schmidbaur 80) W.H.Eugen Schwarz 81) Wolf-Dieter Sepp 82) Gerhard Soff 83) Hermann Stoll 84) Detlev Suelzle 85) Birgit Willerding 86) G\"unter Wunner GREECE 87) P. Marketos HUNGARY 88) Laszlo Nyulaszi ISRAEL 89) Ephraim Eliav 90) Uzi Kaldor ITALY 91) Maurizio Casarin 92) E. Clementi 93) P. Fantucci 94) Paolo Palmieri 95) Lorenzo Pisani 96) Angela Rosa 97) Mauro Stener LITHUANIA 98) Bogdanivicius Pavlas 99) Zenonas Rudzikas 100) Dalia Satkovskiene 101) Juozas Sulskus MALAYSIA 102) Mat Roni Abdul Rahman Library Universiti Sains Malaysia Minden, 11800 Penang Malaysia NETHERLANDS 103) Simon Faas 104) Robert A. de Groot 105) Bert de Jong 106) Erik van Lenthe 107) Joop van Lenthe 108) Hirzo Merenga 109) Wim Nieuwpoort 110) Jaap G. Snijders 111) Luuk Visscher 112) Svetlana Kotochigova NEW ZEALAND 113) Peter Schwerdtfeger NORWAY 114) Odd Gropen 115) Jon K. Laerdahl 116) Aase Marit Leere Oeiestad 117) Inge Roeggen 118) Trond Saue 119) Ole Swang OESTERREICH 120) Dieter Gruber 121) Robert Polly POLAND 122) Maria Barysz 123) Jacek Bieron 124) Jacek Kobus 125) Zdzislaw LATAJKA 126) Andrzej Wojciech Rutkowski 127) Jacek Migdalek 128) Barbara Nissen-Sobocinska 129) Szczepan Roszak 130) J'ozef Eugeniusz Sienkiewicz 131) Maria Stanek 132) Radoslaw Szmytkowski PORTUGAL 133) Jose Manuel Pires Marques RUSSIA 134) Titov Anatoli 135) Alexander A. BAGATUR'YANTS 136) Ulyana I. Safronova 137) Vladimir Shabaev 138) V.L. Yakontov <\"m1s2s::yakhontov\"@cosmo.physi.uni-heidelberg.de> SLOVAKIA 139) Stanislav Biskupic 140) Vladimir Kelloe 141) Martina BITTEREROVA 142) Miroslav Urban SOUTH KOREA 143) Kyoung-Koo Baeck 144) Yoon Sup Lee SPAIN 145) Inmaculada Martin 146) Luis Seijo SWEDEN 147) Lars A. Bengtsson-Kloo 148) Stephan Fritzsche 149) Sven Larsson 150) Boris Minaev 151) Jeppe Olsen 152) Ann-Marie M\aa rtensson-Pendrill 153) Arne Ros\'en 154) Andrzej J. Sadlej 155) Per Svensson 156) Ulf Wahlgren SWITZERLAND 157) Helmut Sigel 158) Walter Thiel UNITED KINGDOM 159) Dr. S. Ait-Tahar 160) G. Y. Guo 161) Richard E. Moss 162) A. M. Simper BNFL Company Research Laboratory Springfield Works Salwick Preston PR4 OXJ 163) Haakon Skaane 164) Harry Quiney 165) Stephen Wilson USA 166) Kenneth George Dyall 167) Walter C. Ermler 168) Charlotte Froese Fischer 169) Yasuyuki Ishikawa 170) Svetlana Kotochigova 171) Ajaya K. Mohanty 172) Farid A. Parpia STEERING COMMITTEE 173) E.J. Baerends 174) J.P. Daudey 175) Knut Faegri 176) Ian P. Grant 177) Bernd Artur He\ss 178) J. Karwowski 179) Pekka Pyykk\"o 180) Karlheinz Schwarz 181) A. Sgamelotti 182) Catherine Werner End of REHE Newsletter No. 19