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MDN is an informal newsletter of coming attractions and current events in the world of reaction dynamics and associated phenomena. It is produced without profit through the support of its subscribers^* and patrons. Please renew your subscription by using the form at the bottom of this page.
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All members of the chemical physics community are invited to join the (free) "molecular-dynamics-news" email list. The "molecular dynamics" in the title is to be interpreted as meaning "dynamical processes in molecules" rather than "classical simulations of molecular motion". The list can be used to distribute details of conferences, vacant academic and postdoctoral positions, changes of address and other news in the Molecular Dynamics field. It also serves as an archive of up-to-date email addresses for people in the field. The list was created by Jeremy Hutson in June 1993 and in July 1995 had about 1000 members.
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INSTITUTE OF MOLECULAR SCIENCE, JAPAN
Applications are invited for a postdoctoral position to study photodissociation and bimolecular reaction dynamics in the gas phase. The first project aims at real-time observation of photodissociation event by femtosecond pump-probe technique coupled with two dimensional ion imaging. An all solid state Ti:Sapphire regenerative amplifier system and an ultra high vacuum molecular beam machine are used for the experiment. Molecular dynamics in intense laser field will also be studied in the future. The second project aims at the measurement of fully state-resolved differential cross section for O(^1D) reactions. State-resolved differential cross sections are obtained by direct mapping of scattering distributions by 1D time-of-flight and 2D ion imaging methods. An annual salary starting from 24,000 US$ and a housing at our lodge are provided. IMS has a secretary for foreign researchers to provide assistance and advice. The information about our institute can be seen at the WWW site, http://orion.ac.jp/. For further information about the position, please contact Prof. Toshinori Suzuki, Institute for Molecular Science, Myodaiji, Okazaki, 444 Japan. (suzuki@ims.ac.jp; FAX 81-564-54-2254)
MISSISSIPPI STATE UNIVERSITY, Diagnostic Instrumentation & Analysis Laboratory
Applications are invited from laser spectroscopists for postdoctoral research positions at Mississippi State University's Diagnostic Instrumentation & Analysis Laboratory (DIAL). DIAL is a DOE funded research facility and specializes in applications of modern instumentation to environmental problems. Individuals selected fro this project will be involved in application of laser spectroscopy to environmental problems, with emphasis on laser-induced breakdown spectroscopy. The experiments will be performed in the laser spectroscopy laboratories at DIAL and at DOE facilities. Applicants must have a background (publications) in laser spectroscopy or a related area. The salary will be commensurate with qualifications and will be in the range $27-30K per year. Interested individuals should promptly send a CV and a list of references to: Dr. J.P. Singh or Dr. R. Vasudev, Mississippi State University, Diagnostic Instrumentation & Analysis Laboratory, P.O. Drawer MM, Mississippi State, MS 39762-5932.
GEORGIA INSTITUTE OF TECHNOLOGY, School of Chemistry and Biochemistry
A postdoctoral position will be available in the theory group of Rigoberto Hernandez at the Georgia Institute of Technology beginning January 1, 1997. The focus of the work will involve understanding the reaction dynamics of polymerization using computational and analytic theoretical methods. In one approach, we have developed a polymer growth lattice Hamiltonian in which the lattice positions describe bonds rather than monomers. Monte Carlo "Dynamics" will be used to study the behavior of these lattices in 2 and 3 dimensions, as well as to explore equilibrium properties. Analytical methods will be pursued in order to make better connection between the properties of the polymer growth Hamiltonian and realistic polymer systems. In a second approach, we have developed a new stochastic equation of motion which describes the dynamics of thermosetting polymers in analogy to the Langevin model. The potential of mean force is described in terms of the length of the polymer - a variable which is fixed in the usual models - rather than the overall size. This is a natural variable to describe the extent of reaction. The macroscopic changes in the viscosity of the system, as they affect the reaction profile, will be included using a friction dependent on the reaction profile itself. The position is for a two year tenure, and will be compensated by a generous salary (proportional to experience) and health benefits. Interested individuals should send a statement of research interests, a Curriculum Vitae and the names of three references by e-mail to Hernandez@chemistry.gatech.edu, or by regular mail to Prof. Rigoberto Hernandez, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332-0400.
UNIVERSITY OF ILLINOIS AT CHICAGO, Department of Chemistry
A post-doctoral position will be available in the laboratory of Robert Gordon at the University of Illinois at Chicago in the area of coherent control of chemical reactions. We have recently succeeded in using quantum mechanical interference to control the branching between ionization and dissociation of hydrogen iodide (Science, 270, 77 (1995).) The next generation of experiments will probe this result in depth, using techniques such as photoelectron spectroscopy and imaging, as well as attempt to control the breaking of specific bonds in more complex systems.
The position is expected to become available by September, 1996, with a salary of $28,000/yr. Experience with pulsed lasers and ion optics is desirable. Interested candidates should send a resume and two letters of recommendation to Robert Gordon, who is presently on sabbatical in the Department of Physics at the University of Michigan, Ann Arbor, MI 48104. (tel: 313-763-9649; fax: 313-763-9694; email: rjgordon@uic.edu)
EUROPEAN UNION POST-DOCTORAL POSITIONS
The EU has announced funding for the TMR Network entitled " Potential Energy Surfaces for Molecular Spectroscopy and Dynamics".
The participating Universities are: Bologna (Palmieri), Birmingham (Knowles), Cambridge (Handy), Copenhagen (Billing), Copenhagen (Rettrup), Helsinki(Halonen), Madrid (Delgado-Barrio), Rosmus (Marne la-Valle'e), Perugia (Aquilanti), Stuttgart (Werner).
In total 23 man-years of PostDoctoral appointments are open to E.U. nationals under the age of 35 years. Please apply to the participating Professor in your own country for further information.
Laser-Induced Long-Lifetime Electron Tunneling in a Biased Asymmetric Double Quantum Well Superlattices and Microstructures Y. Ohtsuki, M.I. Stockman, L.N. Pandey and Thomas F. George* Office of the Chancellor / Departments of Chemistry and Physics & Astronomy University of Wisconsin-Stevens Point Stevens Point, WI 54481-3897 tgeorge@uwsp.edu
The Markoff master equation is used to determine the time evolution of the wave packet that is initially created by a pump pulse, and laser-induced long-lifetime (practically equal to the population relaxation time) electron tunneling is observed when the Rabi frequency is smaller in magnitude than the dephasing rate. This effect can be eradicated by adjusting the bias voltage to align the upper two electronic states in the narrow and wide wells.
Laser-Assisted Formation of Metallic Oxide Microtubes Journal of Materials Research L. Nanai and Thomas F. George* Office of the Chancellor / Departments of Chemistry and Physics & Astronomy University of Wisconsin-Stevens Point Stevens Point, WI 54481-3897 tgeorge@uwsp.edu
The fabrication of metallic oxide microtubes is shown to be possible directly, without any support structure, by CW infrared laser-assisted oxidation of the metal in air, where the particular case presented is the growth of tube-like vanadium pentoxide microcrystals.
Absorption Saturation Studies of Landau Levels in Quasi-Two-Dimensional Systems Superlattices and Microstructures L. Muratov, M.I. Stockman, L.N. Pandey, Thomas F. George*, W.J. Li, B.D. McCombe, J.P. Kaminski, S.J. Allen and W.J. Schaff Office of the Chancellor / Departments of Chemistry and Physics & Astronomy University of Wisconsin-Stevens Point Stevens Point, WI 54481-3897 tgeorge@uwsp.edu
The first far-infrared linear and nonlinear (saturation) magneto-absorption experiments of coupled subband-Landau level excitations in a series of modulation doped double-coupled multiple quantum-well structures are reported.
Propagator of a Time-Dependent Unbound Quadratic Hamiltonian System IL Nuovo Cimento K.H. Yeon, H.J. Kim, C.I. Um, Thomas F. George* and L.N. Pandey Office of the Chancellor / Departments of Chemistry and Physics & Astronomy University of Wisconsin-Stevens Point Stevens Point, WI 54481-3897 tgeorge@uwsp.edu
Using the path integral method to evaluate the propagator, two time-invariant quantities are found, which determine whether or not the system is bound.
Quantum Analysis of the Susceptibility for Identical Atoms Subjected to an External Force with a Tail Physical Review A Chung-In Um, In-Han Kim, Kyu-Hwang Yeon, Thomas F. George* and Lakshmi N. Pandey Office of the Chancellor / Departments of Chemistry and Physics & Astronomy University of Wisconsin-Stevens Point Stevens Point, WI 54481-3897 tgeorge@uwsp.edu
The frequency-dependent susceptibility, index of refraction and extinction coefficient of N identical atoms in a volume V are evaluated, where the susceptibility satisfies the common properties, known as Kramers-Kronig relations.
A Crossed Molecular Bream Apparatus Using Synchrotron Radiation Rev. Sci. Instrum. X. Yang, D.A. Blank, J. Lin, A.G. Suits and Y.T. Lee Chemical Sciences Division, Lawrence Berkeley National Laboratory and Department of Chemistry, University of California, Berkeley, CA 94720 A.M. Wodtke Department of Chemistry, University of California, Santa Barbara, CA 93106
Electron impact ionization has been the main detection tool for universal crossed molecular beam reaction and photodissociation studies for the last few decades. Yet, it has its inherent drawbacks, for example, extensive dissociative ionization, high background for certain masses and non-selective ionization. The Advanced Light Source (ALS) at Berkeley has provided us a high brightness, tunable VUV light source for clean and efficient photoionization. A dedicated Chemical Dynamics Beamline has been built at ALS as a national user facility for studies of fundamental chemical processes. High flux (10^16 photons/s with 2% bandwidth) VUV synchrotron radiation from 5 to 30 eV can be obtained from the beamline, whose source is a five meter U10 undulator. A rotatable source crossed molecular beam apparatus has been established for unimolecular and bimolecular reactive scattering studies. Photodissociation studies were carried our using VUV radiation as the ionization detection technique at this endstation. Results show the advantages of the apparatus using VUV ionization as the detection scheme over similar machines using electron impact as the ionization source.
Crossed-beam reaction of carbon atoms with hydrocarbon molecules II: Chemical dynamics of n-C_4H_3 formation from reaction of C(^3P_j) with methyl-acetylene, CH_3CCH(X^1A_1) J. Chem. Phys. R.I. Kaiser, D. Stanges, Y.T. Lee, and A.G. Suits* Chemical Sciences Division, Lawrence Berkeley National Laboratory and Department of Chemistry, University of California, Berkeley, CA 94720
Crossed-beam reaction of carbon atoms with hydrocarbon molecules I: Chemical dynamics of the propargyl radical formation, C_3H_3 (X^2B_1), from reaction of C(^3P_j) with ethylene, C_2H_4(X^1A_g) J. Chem. Phys. R.I. Kaiser, Y.T. Lee, and A.G. Suits* Chemical Sciences Division, Lawrence Berkeley National Laboratory and Department of Chemistry, University of California, Berkeley, CA 94720
Displacement Dynamics of Fluorine Atoms Reacting with Bromobenzene and Iodobenzene Molecules J. Phys. Chem. J.J. Wang, D.J. Smith and R. Grice Chemistry Department, University of Manchester, Manchester, M139PL, UK.
Reactive scattering of F atoms with C_6H_5Br and C_6H_5I molecules leads to H atom and Br/I atom displacement favouring halogen atom displacement by a factor approx 4. Long-lived collision dynamics show evidence for atom migration around the benzene ring prior to halogen atom displacement.
Role of Intersystem Crossing in the Dynamics of O(^3P) + (CH_3)_2CHI, (CH_3)_3CI Reactions J. Phys. Chem. J.J. Wang, D.J. Smith and R. Grice Chemistry Department, University of Manchester, Manchester, M139PL, UK.
Reactive scattering of O atoms with (CH_3)_2CHI and (CH_3)_3CI molecules leads to formation of IO and HOI reaction products. Intersystem crossing from the initial triplet potential energy surface gives rise to the formation of a singlet OIR complex which can dissociate either by bond fission to form IO or via a 5 membered ring transition state to form HOI. Direct reaction over the triplet surface yields backward scattered IO product.
Acronyms used in theoretical chemistry Pure and Applied Chemistry, 68 (2), 387-456 (1996) R.D. Brown*, J.E. Boggs, R. Hilderbrandt, K.F. Lim, I.M. Mills, E. Nikitin, and M.H. Palmer * Department of Chemistry, Monash University, Clayton, VIC 3168, Australia [rdbrown@vaxc.cc.monash.edu.au or fax +[61] (3) 9905-4597)]
The authors are seeking corrections, comments and suggestions.
A vibrationally adiabatic impulsive dissociation model Comput. Phys. Comm. K.F. Lim School of Biological and Chemical Sciences, Deakin University, Geelong, VIC 3217, Australia
The zero-point energy problem in classical trajectory simulations at dissociation threshold unpublished D.A. McCormack and K.F. Lim* * School of Biological and Chemical Sciences, Deakin University, Geelong, VIC 3217, Australia
Pseudo-holonomic constraints are used to conserve the quantum zero-point energy in classical trajectory simulations. The method is compared with quantum and unconstrained classical simulations.
Laser-Induced Electron Diffraction: A New Tool for Probing Ultrafast Molecular Dynamics Chem. Phys. Lett. T. Zuo, A.D. Bandrauk, Univ. de Sherbrooke, Que, J1K2R1; P.B. Corkum, NRC, Ottawa, K1A0R6, Canada.
Momentum angular distributions of the nonlinear multiphoton photoelectron spectra from intense ultrashort pulse ionization of H_2^+ molecular ions show signatures of electron diffraction from the two nuclei. This is an extension of single photoelectron spectroscopy into the nonperturbative intense field regime and should serve as a new tool to probe ultrafast molecular dynamics in pump-probe studies with intense ultrashort laser pulses.
Phase Control of Molecular Ionization: H_2^+ and H_3^++ in Intense 2-colour Laser Fields Phys. Rev. A T. Zuo, A.D. Bandrauk, Laboratoire de Chimie Theorique, Univ. de Sherbrooke, Que, J1K2R1, Canada
Charge Resonance Enhanced Ionization(CREI) is examined for combinations of intense linearly polarized laser fields and their second harmonic. For H_2^+ one can achieve nearly complete ionization of electrons at one nucleus only due to laser induced localization. For asymmetric linear H_3^++ or equivalently H^+ and H_2^+ linear collision, enhanced ionization is shown to occur at large critical distances as in H_2^+ and can be controlled by the relative laser phase as a result of laser induced barrier suppression and localization.
Dissociative Ionization of H_2^+ in an Intense Laser Field: Charge Resonance Enhanced Ionization(CREI), Coulomb Explosion and Harmonic Generation at 600 nm. Phys. Rev. A S. Chelkowski, A. Conjusteau, T. Zuo, A.D. Bandrauk, Labopratoire de Chimie Theorique, Univ. de Sherbrooke, Que, J1K2R1, Canada
An exact non-Born-Oppenheimer calculation of electron ionization and nuclear dissociation and Coulomb explosion is performed numerically for H_2^+ in an intense(I > 10^14 W/cm^2) laser pulse. This is compared to a dressed state calculation of photodissociation. At 10^14 W/cm^2 both photodissociation and ionization with Coulomb explosion occur simultaneously. At 10^15 W/cm^2, only Coulomb explosion occurs at large critical distances called CREI. Harmonic Generation spectra for static and moving nuclei show this highly nonlinear process occurs at the CREI distance, R=7 a.u.
Optical Potential Discrete Variable Representation method applied to the three-dimensional calculations of NeICl predissociation resonances Chem. Phys. M. Monnerville and J. M. Robbe Laboratoire de Dynamique Moleculaire et Photonique Universite des Sciences et Thecnologies de Lille Batiment P5, 59655 Villeneuve d'Ascq cedex, France
The 3D version of the OP-DVR method is used to compute all the nu = 2 resonances of the van der Waals complex NeICl. A systematic study of the influence of the parameters of the grid points as well as the parameters of the optical potential on the resonance energies and widths is proposed.
Optical Potential Discrete Variable Representation method in the adiabatic representation : Application to the CO(B^1Sigma^+ = D'^1Sigma^+, J= 0) Predissociation Process. J. Phys. Chem. submitted M. Monnerville and J. M. Robbe Laboratoire de Dynamique Moleculaire et Photonique Universite des Sciences et Thecnologies de Lille Batiment P5, 59655 Villeneuve d'Ascq cedex, France
The OP-DVR method initially proposed to calculate resonances in the CO molecule [J. Chem. Phys. 101, 7580 (1994)] in the framework of the diabatic representation is applied here within the adiabatic representation.
Exact Analytical Polynomial formulation of the exponential of fully three by three matrices. J. Phys. B : At. Mol. Opt. Phys. submitted G. Peoux, M. Monnerville and J. P. Flament Laboratoire de Dynamique Moleculaire et Photonique Universite des Sciences et Thecnologies de Lille Batiment P5, 59655 Villeneuve d'Ascq cedex, France
An analytical polynomial formulation of the exponential of fully symmetric three by three matrices is proposed. This polynomial formula is derived using the Cayley-Hamilton theorem and the polynomial Euclidian division. The application field of these developments is time-dependent wave packet calculations involving multiple potential energy surface crossing with the split operator.
Time-dependent calculation of reactive flux employing complex absorbing potentials: General aspects and application within MCTDH. J. Chem. Phys. Andreas Jackle* and H.--D. Meyer Theoretische Chemie, Physikalisch--Chemisches Institut, Universitat Heidelberg, INF 253, D--69120 Heidelberg, Germany
A novel modification of the flux operator formalism is introduced which combines the merits of the flux operator approach with those of complex absorbing potentials. The formula proposed to calculate state selected reaction probabilities, though completely general, is especially well suited to handle MCTDH wavefunctions.
An ab initio analytical potential energy surface for the O(^3P) + CS(X^1Sigma^+) rightarrow CO(X^1Sigma^+) + S(^3P) reaction useful for kinetical and dynamical studies J. Chem. Phys. (submitted) M. Gonzalez, J. Hijazo, J. Novoa and R. Sayos Departament de Quimica Fisica, Facultat de Quimica, Universitat de Barcelona Marti i Franques, 1, 08028 Barcelona, Spain
A full ab initio analytical expression for the lowest ^3A' adiabatic potential energy surface involved in the title reaction is presented. Thermal rate constants are calculated by using the variational transition state theory and semiclassical tunneling corrections.
Randomisation and Isomerisation Rate Constants for Isocyanogen J. Chem. Soc., Faraday Transactions DeLin Shen and Huw O. Pritchard* Department of Chemistry, York University, Downsview, Ontario, Canada M3J 1P3
IVR rates deduced from classical trajectory calculations obey Fermi golden rule.
Fluorescence spectra of isolated C_60 molecules in Neon and Argon matrices: Assignment of the lowest emitting states. J. Phys. B A. Sassara, G. Zerza and M. Chergui Inst. de Physique Experimentale, Universite de Lausanne, CH-1015 Lausanne, Switzerland
Highly structured fluorescence spectra are reported for C_60 in Ne and Ar matrices in the 600-900 nm region. The spectra look quite different in the two matrices and are clearly assigned to emission of a state with T_1g and T_2g character in Ne and T_1g and G_g character in Ar on the basis of calculated oscillator strengths. The band frequencies suggest that these three lowest lying singlet states are degenerate to within 5 cm^-1 and their gas phase energy is inferred from the spectra.
Rydberg series in condensed matter: A fluorescence depletion experiment Chem. Phys. Letters Vigliotti, G. Zerza, A. Sassara, and M. Chergui Inst. de Physique Experimentale, Universite de Lausanne, CH-1015 Lausanne, Switzerland V. Stepanenko, Inst. for Single crystals, Ukranian Academy of Sciences Kharkov 310001, Ukraine
Rydberg-Rydberg transitions are induced by absorption from the lowest Rydberg state of NO(3s) in Ar matrices. Its depopulation is probed by depletion of its fluorescence. Absorption bands in the 1-2 eV region are attributed to transitions to the 3p, 3d, 4s and 4p states. A quantum defect model is applied and accounts well for the observations.
Molecular beam studies of free-radical processes: photodissociation, inelastic and reactive collisions. Reports on Progress in Modern Physics, 59 (1996) 1. J.C. Whitehead, Chemistry Department, Manchester University, Manchester, M13 9PL, UK.
A review of molecular beam sources for free radicals and their use in photodissociation, inelastic and reactive scattering experiments.
Branching and anisotropy of barrier tunneling and fluorescent decay in H_2. I. Experimental Phys. Rev. A 54 (1 July 1996), E.R. Wouters, L.D.A. Siebbeles, P.C. Schuddeboom, B.R. Chalamala and W.J. van der Zande*, FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands.
An experimental study of the angular and decay-pathway resolved photodissociation cross section of quasi-bound levels in a highly excited state with a potential barrier in molecular hydrogen.
Branching and anisotropy of barrier tunneling and fluorescent decay in H_2. II. Theory Phys. Rev. A 54 (1 July 1996), L.D.A. Siebbeles, E.R. Wouters and W.J. van der Zande* FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands.
A quantum mechanical treatment of photofragmentation in a homonuclear molecule is presented, which can be used to describe the results in the accompanying paper. The different decay channels, each involving a fluorescent photon, can show interference phenomena.
New compact solutions for potential curve crossing problems --- Beyond the Landau-Zener-Stueckelberg theory. Faraday Transactions as a Faraday Research Article Hiroki Nakamura and Chaoyuan Zhu Department of Theoretical Studies, Institute for Molecular Science, Myodaiji, Okazaki 444, Japan.
Two-by-two diabatic approach for multi-channel curve crossing problems. Chem Phys. Lett. Chaoyuan Zhu and Hiroki Nakamura. Department of Theoretical Studies, Institute for Molecular Science, Myodaiji, Okazaki 444, Japan.
Semiclassical analysis of resonance states induced by a conical intersection. J. Chem. Phys. Chaoyuan Zhu, Evgueni E. Nikitin and Hiroki Nakamura. Department of Theoretical Studies, Institute for Molecular Science, Myodaiji, Okazaki 444, Japan.
Quantum mechanically exact analytical solutions of a two-state exponential model. J. Chem. Phys. Vladimir I. Osherov and Hiroki Nakamura. Department of Theoretical Studies, Institute for Molecular Science, Myodaiji, Okazaki 444, Japan.
The Effect of a Model Environment on the S2 Absorption Spectrum of Pyrazine: a Wavepacket Study Treating All 24 Vibrational Modes. J. Chem. Phys. (96) 105:xxx G.A. Worth, H.-D. Meyer and L.S. Cederbaum Theoretische Chemie, Physikalisch-Chemisches Institut, Universitaet Heidelberg, INF 253, 69120 Heidelberg, F.R.G.
The MCTDH method of wavepacket dynamics is applied to a model of pyrazine in order to investigate the absorption spectrum. The model comprises a 4-mode system coupled to a 20-mode bath, and shows that a bath leads to a broad spectrum, analogous to that seen experimentally.
Orientation and alignment in reactive beam collisions: recent progress. Annu. Rev. Phys. Chem. 46, 555 (1995) H.J. Loesch Fakultaet fuer Physik, Universitaet Bielefeld, Postfach 100131, 33501 Bielefeld, Germany
Recent experiments with brute force oriented and optically aligned molecules are reviewed. A novel, simple rotational state analyser/selector for polar linear molecules Chem. Phys. 207, 427 (1996) H.J. Loesch Fakultaet fuer Physik, Universitaet Bielefeld, Postfach 100131, 33501 Bielefeld, Germany
The theoretical foundation of a rotational state selector/analyser is presented which consists of two coaxial tubes. Simulations for beams of NaCl and ICl are reported. The device is also a promising candidate for a trap of neutral polar molecules.
An ab initio study of the O(^1D) + HCl reaction J. Chem. Phys. (in the press) M.L. Hernandez, A. Lagana, G. Ochoa de Aspuru, M. Rosi, and A. Sgamellotti Dipartimento di Chimica, Universita di Perugia, 06123 Perugia, Italy
Parallel time independent quantum calculations of atom diatom reactivity Lecture Notes in Computer Science A. Lagana, S. Crocchianti, G. Ochoa de Aspuru, R. Gargano, and G.A. Parker Dipartimento di Chimica, Universita di Perugia, 06123 Perugia, Italy
Reactive vibrational deexcitation: the N + N_2 and O + O_2 reactions Molecular physics and hypersonic flows, M. Capitelli Ed., Kluwer A. Lagana, A. Riganelli, G. Ochoa de Aspuru, E. Garcia, M. Martinez Dipartimento di Chimica, Universita di Perugia, 06123 Perugia, Italy
Ab initio calculation and dynamical test of a potential energy surface of the Na(3^2S_1/2) + HF(X^1Sigma^+) reaction J. Chem. Phys. to be submitted A. Lagana, M.L. Hernandez, J.M. Alvari no, P. Palmieri, E. Garcia, M. Martinez Dipartimento di Chimica, Universita di Perugia, 06123 Perugia, Italy
The dynamics of the O(^1D) + CF_3Br reaction Chem. Phys. Letters P. Casavecchia, A. Lagana, G. Ochoa de Aspuru, G. Lendvay, M. Alagia, N. Balucani, E.H. Van Kleef, and G.G. Volpi Dipartimento di Chimica, Universita di Perugia, 06123 Perugia, Italy
Parallel calculations of one dimensional eigenvalues and eigenfunctions A. Lagana, G. Grossi, A. Riganelli, Gianni Ferraro - Dipartimento di Chimica, Universita di Perugia, 06123 Perugia, Italy
Optimation of a task farm model to integrate the 3D Schrödinger equation Parallel computing, (to be submitted) R. Baraglia, R. Ferrini, D. Laforenza, and A. Lagana, Dipartimento di Chimica, Universita di Perugia, 06123 Perugia, Italy
1. 11th European Conference on Dynamics of Molecular Collisions, MOLEC XI Nyborg (Denmark), 1 September - 6 september, 1996
The first announcement concerning Molec XI is available and can be obtained by sending a request by e-mail or FAX (see below). The program will contain sessions in the following areas: Surface scattering, Reaction dynamics, Unimolecular reactions, Reactions in solution, Laser chemistry and Reactions in clusters. The second announcement will appear in February 1996. The conference will be held at the conference center Nyborg Strand located near Nyborg on the island of Fyn. The conference fee will be approximately 5000 D.kr. This covers registration fee, single room, all meals from dinner Sunday to lunch Friday, book of abstracts and an excursion.
Tentative list of speakers: F. Aguillon, Paris; K. Bergmann, Kaiserslautern; F.A. Gianturco, Rome; N.E. Henriksen, Copenhagen; R. D. Levine, Jerusalem; K. V. Mikkelsen, Copenhagen; S. Nordholm, Goteborg; P. J. Rossky, Austin; S. Stolte, Amsterdam; T. Truong, Salt Lake City; J. Wolfrum, Heidelberg; E.J. Baerends, Amsterdam; F. Besenbacher, Aarhus; A. Kuppermann, Caltech; A. Lifshitz, Jerusalem; D.E. Manolopoulos, Nottingham; W.H. Miller, Berkeley, F. Pirani, Perugia; A.J. Stace,Sussex, J.P. Toennies, Göttingen; J.C. Tully, Bell Labs; A.H. Zewail, Caltech. Chairman: Gert D. Billing, Department of Chemistry, H. C. Ørsted Institute, University of Copenhagen, 2100 Copenhagen Ø, Denmark Secretary: Mette Fogh Kolmos, Chemistry Laboratory III, Phone: 4535320245; FAX: 4535320259; e-mail MOLEC96@hcocvx.uni-c.dk H. C. Ørsted Institute, 2100 Copenhagen Ø, Denmark Phone: 4535320252; FAX: 4535320259; e-mail gbl@hcocvx.uni-c.dk
2. 14th International Symposium on Gas Kinetics Leeds (UK), 7-12 September, 1996.
Meeting opens on the morning Sunday 8th September (the idea being that this should help with travel costs through the use of Apex flights).
Key-note Speakers: M Alden, P Casavecchia, AW Castleman, FL Eiesle, H Hippler, WM Miller, C Morley, DM Neumark, B Rowe and SK Scott. The 1996 Polanyi lecture will be presented by JP Simons. Scientific Programme: Unimolecular Reactions: Dynamics, Kinetics and Theory Bimolecular Reactions: Dynamics, Kinetics and Theory, Complex and Non-linear Processes, Atmospheric Chemistry, Reactions in Condensed Phases, Measurement Techniques
Organising Committee: Dr RA Cox, Dr JC Whitehead, Dr M Brown, Dr M Brouard, Dr M Levy, Professor MJ Pilling, Dr J Plane.
Accomodation: Devonshire Hall, Leeds (a variety of accomodation options from study bedrooms to en-suite rooms are available). Fees: Registration 230 pounds (including abstracts, meals, afternoon excursion, conference banquet); Accomodation 250 pounds. Significantly reduced fees will be available for students.
It is not too late to submit brief abstracts (1 side A4) for oral or poster presentations. Please fax (44 113 233 6565) or email (Gas.Kinetics@chem.leeds.ac.uk) your abstract by 2 Feb 1996. Camera ready abstracts will not required until early Summer. To register for the conference and to receive the second circular please contact: Ms Elaine Goodrich, 14th International Symposium on Gas Kinetics School of Chemistry University of Leeds Leeds LS2 9JT UK Fax: (44) 113 233 6565 e-mail: Gas.Kinetics@chem.leeds.ac.uk Further information is available in the World-Wide-Web at URL http://www.chem.leeds.ac.uk/conferences/kinetics96.html
3. Summer School on Molecular Reaction Dynamics and Intramolecular Dynamics Oxford (U.K.), 8-18th September 1996
The 1996 Charles Coulson Summer School in Theoretical Chemistry will be held at St Edmund Hall Oxford, UK. The topic will be Reaction Dynamics and Intramolecular Dynamics, with lectures given by M.S. Child, J.H. Hutson, C. Leforestier, D.E Manolopoulos and W.H. Miller. The school is primarily designed for graduate students and postdocs who need not be theoretical specialists. Opportunities will be available for oral and poster presentations. Please register with Prof M.S. Child, Physical and Theoretical Chemistry Laboratory, South Parks Rd. Oxford, UK OX1 3QZ. Fax +44 1865 275410. Email CHILDMS@VAX.OX.AC.UK. to receive further announcements.
4. The 14th International Conference on High Resolution Molecular Spectroscopy Prague, Czech Republic, September 9-13, 1996
Scientific program: There will be 12 invited lectures. Contributions, which will be presented partly as posters and partly as contributed lectures, are invited in the fields of: Experimental techniques for observing high resolution rotational, vibrational, or electronic spectra of molecules (radicals, ions, complexes, clusters, ...) in the gas phase or in matrices. Theory assisting the prediction, simulation, and interpretation of such spectra. Applications in related fields such as the physics and chemistry of the atmospheres of planets and cool stars, the physics and chemistry of the interstellar medium, chemical kinetics, etc. Final registration and submission of abstracts: before May 1st 1996. The conference has a home page on the World Wide Web with URL http://wcpj2.chemie.uni-wuppertal.de/praha96/prague.html This page will be used to provide up-to-date information. For information contact: PRAHA96, c/o Dr. Vladimir Spirko Academy of Sciences of the Czech Republic J. Heyrovsky Institute of Physical Chemistry Dolejskova 3, CZ-18223 Praha 8, Czech Republic E-mail: praha96@jh-inst.cas.cz
5. SECOND INTERNATION SYMPOSIUM ON THEORY OF ATOMIC AND MOLECULAR CLUSTERS Fontana, Wisconsin, USA, September 15-20, 1996
The Second International Symposium on Theory of Atomic and Molecular Clusters (TAMC-2) will be held September 15-20, 1996, at the Abbey on Lake Geneva Resort in Fontana, Wisconsin, USA.
The goal of the Symposium is to examine the state of the art in the field of cluster theory in terms of both conceptual and technical advances and applications. It will include invited lectures, poster sessions and roundtable discussions. A limited number of overview lectures will be devoted to the most recent and important advances in the experimental studies of clusters.
PARTIAL LIST OF INVITED SPEAKERS AND ROUNDTABLE DISCUSSION PANELISTS J.A. Alonso, University of Valladolid, Spain; Z. Bacic, New York University, USA; R.S. Berry, University of Chicago, USA; V. Bonacic-Koutecky, Humboldt-Universitat,Germany; E.A. Carter, University of California, Los Angeles, USA; P. Fantucci, Universita di Milano, Italy; M.E. Garcia, Freie Universitat, Germany; R.B. Gerber, Hebrew University, Israel; D.H.E. Gross, Hahn-Meitner Institut, Germany; P.A. Hackett, National Research Council, Canada; H. Hakkinen, University of Jyvaskyla, Finland; W.L. Hase, Wayne State University, USA; K.M. Ho, Iowa State University, USA; M.F. Jarrold, Northwestern University, USA; P. Jena, Virginia Commonwealth University, USA; J. Jortner, Tel Aviv University, Israel; I. Ohmine, Nagoya University, Japan; G.M. Pastor, Universite Paul Sabatier, France; K. Raghavachari, Bell Laboratories, USA; A. Rosen, University of Goteborg, Sweden; N. Russo, Universita della Calabria, Italy; D.R. Salahub, Universite de Montreal, Canada; D.J. Wales, Cambridge University, UK; L. Woste, Freie Universitat, Germany; C. Yannouleas, Georgia Institute of Technology, USA
Registration and a welcome reception will be held on Sunday, September 15, 1996 between 5 p.m. and 9 p.m. The Symposium will end around noon on Friday, September 20, 1996.
REGISTRATION Participants are encouraged to register for the symposium as early as possible. The registration fees (in US $) are:
Before May 20, 1996 (Reduced Registration Fee) Regular $ 200; Graduate Students/Postdocs $ 125
After May 20, 1996 Regular $ 275; Graduate Students/Postdocs $ 200
The registration fee together with the hotel deposit (see below) should be paid in US dollars in the form of a check drawn on a US bank and made payable to TAMC-2. A cashier's/banker's check in US dollars is also acceptable. The check should be mailed together with the enclosed registration/hotel reservation form (see below) to the address shown on the form.
ABSTRACTS Abstract(s) of your contribution(s) should be prepared in accordance with the following format. The abstract should be printed/typed in a font which is close in size to 12 point of Times. It should fit into a space of 9.0"(22.8 cm) x 6.0"(15.2cm). The specification for the top margin is 1.0"(2.5 cm) and for the left margin 1.5"(3.8 cm). Two original hard copies of the abstract should be mailed to
Dr. S. Srinivas Chemistry Division Argonne National Laboratory Argonne, IL 60439, USA
All abstracts should be received not later than June 20, 1996. Please indicate separately whether you prefer an oral or a poster presentation. You will be notified if your contribution has been selected for oral presentation. Inform us if you need a formal letter of acceptance of your abstract for visa purposes.
FINANCIAL ASSISTANCE We expect to be able to provide partial support to a limited number of graduate students and postdocs who otherwise would not be able to attend. A request for a stipend should be accompanied by an abstract of your contribution and should be received not later than May 20, 1996. Those who will be granted the stipend will be informed by June 30, 1996.
GENERAL INFORMATION The Abbey on Lake Geneva Resort is located in Fontana, Wisconsin, on the southwestern shore of Lake Geneva. It is approximately 80 miles (128 km) northwest of Chicago, Illinois, and approximately 50 miles (80 km) southwest of Milwaukee, Wisconsin.
The expected average daily maximum and minimum temperatures for September are 72 F (22 C) and 55 F (13 C), respectively.
ACCOMMODATIONS All participants will be accommodated at the Abbey on Lake Geneva Resort. The special group rate is $120 per person per night in a single occupancy room and $80 per person per night in a double occupancy room. These rates include breakfast,lunch and dinner. There is no additional cost of accommodation for an accompanying person if a second meal package is not requested. If a second meal package is requested, the rate is that of a double occupancy room, i.e., $160 per night.
To guarantee reservation at the special group rate, a one-night deposit is required. The deposit should be paid in the same form as the registration fee. The two payments can be made in the form of a single check payable to TAMC-2, which has to be returned together with the registration/hotel reservation form by May 20, 1996 to the address shown on the form.
ARRIVAL/AIRPORT TRANSPORTATION Two major airports serve the Lake Geneva area -- the Chicago O'Hare International Airport and the Mitchell Field Airport at Milwaukee, Wisconsin. Details of transportation from the two airports to the Abbey on Lake Geneva will be given in the third circular.
IMPORTANT DEADLINES Reduced registration Fee May 20 , 1996 Hotel reservation May 20, 1996 Abstract submission June 20, 1996
Inquiries should be directed to the Chairman of the Organizing Committee
Julius Jellinek, Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA, Tel: (USA) 708-252-3463, FAX: (USA) 708-252-4993 E-mail: JJTAMC2@anlchm.chm.anl.gov
6. INTERNATIONAL DISCUSSION MEETING ON UNIMOLECULAR REACTIONS Evangelische Akademie Tutzing, Germany, October 21 - 24, 1996,
Theoretical and experimental studies of unimolecular reactions in gases and in condensed phases, their microscopic dynamics and their macroscopic appearance, will be discussed. Special topics of the meeting are: statistical and dynamical treatments of unimolecular processes, state-specific determinations of unimolecular reaction lifetimes and energy partitioning, collisional energy transfer, unimolecular reactions in complex systems with various activation schemes, complex-forming bimolecular reactions of neutral and ionic species, unimolecular processes in the gas-liquid transition range and in liquids. The meeting is organized by F.F. Crim (Madison) and J. Troe (Göttingen). Speakers and discussion leaders are: B. Abel (Göttingen), T. Baer (Chapel Hill), J. Barker (Ann Arbor), J. Brauman (Stanford), D. Clary (Cambridge), H. Dai (Philadelphia), G. Flynn (New York), L. Harding (Chicago), W. Hase (Detroit), H. Hippler (Karlsruhe), O. Kajimoto (Kyoto), S. Klippenstein (Cleveland), K. Luther (Göttingen), W. Miller (Berkeley), C.B. Moore (Berkeley), E. Nikitin (Haifa), S. Nordholm (Göteborg), M. Pilling (Leeds), M. Quack (Zürich), T. Rizzo (Lausanne), J. Schatz (Chicago), J. Schroeder (Göttingen), I. Smith (Birmingham), A. Wagner (Chicago), C. Wittig (Los Angeles), J. Wolfrum (Heidelberg), K. Yoshihara (Okazaki). Those who intend to contribute should be submit an abstract (no more than 150 words) before June 15, 1996. Applications for participation should also arrive before June 15, 1996. Further details can be obtained from Prof. Dr. J. Troe, Institut für Physikalische Chemie, Universitat Göttingen, Tammannstrasse 6, D-37077 Göttingen, Germany, Tel. +49-551-393121/22 or Fax: +49-551-393150, to whom abstracts and applications should be sent.
8. Stereodynamics of Chemical Reactions Center of Interdisciplinary Research (ZIF), University of Bielefeld, Bielefeld, Germany; December 1 - 5, 1996.
This conference follows in scope and format the former meetings on Stereodynamics held in Jerusalem (1986), Bad Honnef (1988), Santa Cruz (1990), Assisi (1992) and Gif sur Yvette (1994). The Conference is devoted to the following areas: (a) Stereocontrol of reactive collisions in the gas phase, on surfaces and in liquids. (b) Brute force oriented molecules: collisions, spectroscopy, theory. (c) Effects of molecular orientation and alignment in non-reactive collisions. (d) Polarization in photo-dissociation and photo-initiated reactions in Van der Waals complexes. (e) Collisions of orbitally aligned atoms. (f) In-situ measurements of orientation and alignment. (g) New techniques. The size of the Conference is limited to around 60 participants. It comprises invited lectures and poster sessions in a spacious surrounding with ample time for discussion. The Scientific Committee includes: R. Anderson (USA), V. Aquilanti (I), A. Gonzales-Urena (E), R. Grice (UK), R.D. Levine (Israel), H.J. Loesch (D), D. Parker (NL), J. Simons (UK), B. Soep (F), S. Stolte (NL), R. Vetter (F).
Please contact: H.J. Loesch, Universitat Bielefeld, Fakultat fur Physik, Postfach 100131, D-33501 Bielefeld, Germany. e-mail: LOESCH@PHYSF.UNI-BIELEFELD.DE FAX: (49) (0)521 106 6046
9. The 9th International Congress of Quantum Chemistry Emory University, Atlanta, Georgia (USA); June 9-14, 1997.
This is the largest international conference in quantum molecular sciences and held every three years around the world, this one following the 8th Congress at Prague in 1994. The Congress topics include (I) Methods: Parallel Computation-quantum chemistry code implementation, Density functional theory, Perturbation and Coupled Cluster, Multireference Approaches, Basis Sets and Corrections for Inadequacy, Hybrid Methods (QM/MM, etc.); (II) Applications: Photochemistry, Non-adiabatic Effects, Electronic Structure in Condensed Media, Intermolecular Interactions, Spectroscopy, Chemical Reactivity, Organic Reactions, Homogeneous Catalysts, Solid Surface and Heterogeneous Catalysis, Materials and Solid States, Biological Applications, Dynamics of Nuclear Motion, Statistical Applications, Industrial Applications. Plenary speakers are Reinhart Ahlrichs, Michele Parrinello and Martin Quack. Invited speakers include P. Armentrout, M. Bowers, S. Ceyer, E. Heller, J. C. Light, N. Makri, V. Bondybey, L. S. Cederbaum and many others. Organizing committee is Kieji Morokuma (Chair), Ernest R. Davidson and Henry F. Schaefer. Several satellite meetings are planned on Density-Functional Theory and Computation; Theoretical Chemistry in Biology - From Molecular Structure to Functional Mechanisms; Structural and Mechanistic Organic Chemistry; Coupled Cluster Theory and Electron Correlation Workshop; Interplay between Theory and Experiment in Molecular Spectroscopy and Dynamics. For the first circular and other information, visit the WWW site http://www.chem.emory.edu/icqc/icqc.html, send e-mail to icqc@euch4g.chem.emory.edu, Fax to Morokuma at (1)404-727-6586, or mail to Keiji Morokuma, Department of Chemistry, Emory University, Atlanta, GA 30322, USA.
10. Optical, electric and magnetic properties of molecules Cambridge University, UK; 10-13 July 1997.
This conference is being organised to celebrate the career of Professor A. David Buckingham. Those interested in attending should write to Prof. David C Clary, Department of Chemistry, University College London, London WC1H OAJ, UK or Professor Brian J. Orr, School of Chemistry, Macquarie University, NSW 2109, Australia.
11. 1997 Conference on the Dynamics of Molecular Collisions Gull Lake, Minnesota USA, July 20-25, 1997
The Dynamics of Molecular Collisions (DMC) Conference is the major conference in the United States on the topic of molecular collisions and related phenomena. This conference was begun as a Gordon Conference in 1965, and has been held every two years since then. In recent years it has been held at major resorts around the country, most recently (1995) at the Asilomar Conference Center in Pacific Grove, California (Dan Neumark, chair). The Asilomar Meeting attracted over 300 participants from around the world, with 23 invited talks and about 235 poster talks.
The 1997 Conference will be held at Cragun's Resort on Gull Lake near Brainerd Minnesota. This resort is located in the central lakes district of Minnesota in a region of beautiful pine forests and many thousands of lakes. The conference was last held at Cragun's in 1983. Since then the resort has been substantially improved, with increased space for poster and oral talks, modernized sleeping rooms, and many new recreational facilities including an indoor sports center. In addition, Cragun's has its own beach, sail and motor boats, tennis courts and golf course, and nearby are hiking and biking trails and other attractions. Cragun's is about a 2.5 hour drive from the Minneapolis airport; we plan to arrange for ground transportation to and from the conference. Alternatively, if you fly on Northwest airlines to Minneapolis, the extra fare to fly to the Brainerd airport is about $40 roundtrip.
The scientific program will be international and will cover all aspects of molecular collisions, including reactive and nonreactive collisions, and related photochemistry and surface processes. Both experimental and theoretical topics will be included. Suggestions for specific areas or speakers are welcome and should be addressed to the conference chair.
The meeting will follow a Gordon Conference format, i.e., morning and evening sessions from Monday morning to Friday noon, with afternoons free for informal discussions, recreation, and relaxation. Time will be set aside for formal presentation of poster papers and long discussion periods after invited talks.
The conference program committee consists of chair George C. Schatz, Northwestern University and vice-chair James J. Valentini, Columbia University. Further details will be announced in the fall of 1996.
This conference has generally included at least one representative of almost every major experimental and theoretical group studying molecular collision dynamics in the United States, as well as a very good representation from foreign groups. We hope that you will be able to attend the 1997 meeting and urge you to mark off the week of July 20-25 on your calendar now.
IMPORTANT INFORMATION: If you are interested in receiving additional information concerning this conference (such as the second announcement), please send your name, address, phone, fax and email to: George C. Schatz, Department of Chemistry, Northwestern University, Evanston IL 60208-3113, phone: 1-847-491-5657, fax: 1-847-491-7713, email: dmc@chem.nwu.edu
Web site for conference: http://www.chem.nwu.edu:80/schatz/index.html (This web site repeats the information in this announcement right now, but it will eventually contain information about speakers, lists of attendees, information about Cragun's, registration and housing forms, etc.)
12. 1997 TWENTY-THIRD INTERNATIONAL SYMPOSIUM ON FREE RADICALS Taellberg, Dalarna, Sweden, August 17-22, 1997
Organizing committee: Mats Larsson (chairman), Physics Department I, KTH, Stockholm (larsson@atom.kth.se) Bosse Lindgren, Physics Department, Stockholm University, Stockholm Lars-Erik Berg, Physics Department I, KTH, Stockholm (berg@atom.kth.se) Sven Mannervik, Atomic Physics, Stockholm University, Stockholm
The 1997 Twenty-third International Symposium on Free Radicals will be held Aug 17- 22, 1997 at Green Hotel, Taellberg, Dalarna, Sweden. The Symposium will address the physical and chemical properties of FREE RADICALS, including paramagnetic molecules, ions, molecules in excited states and short-lived species.
A wide variety of topics will be coverd by papers and discussions: Spectroscopy of radicals; Dynamics and reaction kinetics, theory and experiment; Structure of free radicals; Molecular ions and molecules in excited states; Free radicals and atmospheric chemistry; Interstellar spectroscopy and chemistry; Free radicals as reaction intermediates; Free radicals in applied research; Production and observation techniques.
There will be several invited talks covering the listed topics above. Contributed papers will be presented in poster sessions with a brief introduction by the author.
The conference will be held at Green Hotel, Taellberg near Lake Siljan in Dalarna, Sweden. It is located 280 km from Stockholm. Taellberg is easy accessible from Stockholm (3 1/2 hours by train or car, 40 min by flight to Dala airport and then car transportation). This part of Dalarna is one of the most attractive tourist sites in Sweden. There are many activities and places of interest around Lake Siljan.
Further information can soon be obtained from the conference home page on http://www.atom.kth.se
