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MDN is edited by Prof. Vincenzo Aquilanti, Dipartimento di Chimica dell' Universita, 06123 Perugia, Italy (electronic mail: AQUILA@HERMES.CHM.UNIPG.IT) and Prof. Roger W. Anderson, Dept. of Chemistry, University of California, Santa Cruz, CA 95064, U.S.A. (electronic mail: ANDERSO@CATS.UCSC.EDU).
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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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Sheldon Green died suddenly of a heart attack on Dec. 12 1995, in New York City. Sheldon Green worked primarily as a theorist, combining a most skillful knowledge of electron structure and molecular dynamics. His efforts were centered toward basic research and had broad impact in chemical physics and molecular astronomy.
Sheldon Green attacked problems with energy, physical insight and considerable technical skill. His work was taken by the community to be authoritative. His style of doing science had total intellectual honesty. His many collaborators are uniform in their enjoyment of the work that was done and saddened by his totally unexpected death.
W. Klemperer, P. Thaddeus
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)
WAYNE STATE UNIVERSITY, Department of Chemistry
A postdoctoral position in theoretical quantum chemical dynamics is available at Wayne State University in my research group beginning approximately on April 15, 1996. One focus of the research is the exploitation of scalable parallel computing in quantum wavepacket dynamics in order to extend the size and complexity of the systems that can be studied accurately. Another focus is to address fundamental problems in chemical dynamics, e.g., understanding the role of overlapping resonances, using realistic molecular systems. Parallel algorithms will be developed, implemented and applied to several interesting and computationally challenging chemical systems. Possible studies include the calculation of reaction probabilities in a full six degree-of-freedom study of the OH + CO reaction, a study of the effects of total angular momentum on the reaction probabilities in the H + O_2 reaction, the accurate calculation of high angular momentum states for several predissociative systems including vibrationally excited HCO and the Van der Waals molecule ArI_2, and some reduced dimensinality studies of interesting organic reactions. Some of this research will be done in collaboration with S.K. Gray of Argonne National Laboratory. Calculations will be performed on the IBM SP2 at the Cornell Theory Center, the IBM SP at Argonne National Laboratory, and the Cray J916 at the Wayne State University High Performance Computing Facility. The Chemistry department at WSU has a strong and prominent contingent of theoretical/computational chemists.
This is a one year appointment with a possible renewal for a second year. Interested candidates should send a CV, a publication list and three letters of recommendation to Evelyn Goldfield, Dept. of Chemistry, Wayne State University, Detroit, MI 48202. If you want to contact me directly send email to evi@gopher.chem.wayne.edu or phone me at 313-577-2520/2580. My fax number is 313-577-8971. Further information about Wayne State University can be found on the world wide web at http://www.wayne.edu/
OHIO STATE UNIVERSITY, Department of Chemistry
A post-doctoral position is available immediately in the research group of Anne B. McCoy at Ohio State University. The successful candidate should have a PhD in theoretical chemistry and experience with classical or quantal dynamics studies. The initial appointment will be for one year, but funds are available for a second year of support.
My group is interested in the effect of solvation on the dynamics of chemical reactions, with an emphasis on hydrogen or proton transfer systems. In particular, our research addresses the question of how dynamics of processes in solvated environments differ from those between isolated atoms and molecules. We are also working to develop approximate methods that allow the inclusion of quantum effects in calculations of dynamics for these systems where full quantal calculations are currently computationally intractable. Our focus is on the chemistry in and between clusters, where direct comparison to experimental results can be made.
As stated above, the position is available immediately, but starting dates in the spring, summer or early fall of 1996 will be possible.
Applicants should send to me ( addresses below) a c.v. and at least two letters of recommendation.
Anne B. McCoy email: McCoy+@osu.edu Department of Chemistry McCoy@mps.ohio-state.edu The Ohio State University phone: (614)292-9694 100 W. 18th Ave. FAX: (614)292-1685 Columbus, OH 43210
OHIO STATE UNIVERSITY, Department of Chemistry
A National Research Council(USA) Postdoctoral Associateship is available at the Phillips Lab (Edwards Air Force Base, CA). The position has an application deadline of April 15 for June evaluation and August 15 for October reveiw. Associateships are one year in duration with renewal for a maximum of three years (total). Salary is very good. Program requirements are:
Ph.D. within past 5 years U.S. citizen Strong academic record and references Brief research proposals as part of application
Specific needs for the intended project are:
Physical Chemistry/Chemical Physics Major (experimental thesis) Experience with Infrared Diode (lead salt) Lasers Stong electronics/Instrumentation skills (Ability to modify diode laser system for rapid wavelength scanning, time-resolved signalprocessing instrumentation, vacuum equipment, etc.) Mature and Independent (Candidate will initiate this capability at Edwards Air Force Base, a lot of hardware already here)
The project will involve infrared CO2 laser pyrolysis of energetic molecules and diode laser probing of species generated into the gas phase. Mechanistic and kinetic detail (microsecond regime) is desired from this ir pump-ir probe experiment. Our staff is technically strong and multidisciplinary, enthusiastic and hard-working but the atmosphere is relaxed. The right person will have a realistc outlook in addition to being technically mature (Lab is 40 miles NE of Lancaster, CA in the Mojave desert and lacks amenities of University setting). Further information is available from Angelo Alfano tel: 805 275-6176 email: Angelo_Alfano@ple.af.mil I would welcome recommendations from those who are not seeking such a position but are aware of a good match for this opportunity.
UNIVERSITY OF NORTH CAROLINA, Department of Chemistry
A postdoctoral position is available in the laboratory of Prof. Roger Miller at the University of North Carolina at Chapel Hill. This position is initially for one year, with the assumption that it will be extended to a second. Depending upon the background and interest of the successful candidate the research project will either be 1) State-to-state photodissociation studies of oriented molecules or 2) State-to-state scattering from single crystal surfaces. In both cases we are using F-center lasers in combination with the optothermal detection method to study the relevant dynamical processes. A strong background in chemical dynamics is essential. Those interested should send a resume and have at least two letters of reference forwarded to me. Starting date is sometime this summer or fall.
Professor Roger E. Miller, Department of Chemistry, University of North Carolina, Chapel Hill, N.C. 27599 voice - 919-962-0528, fax - 919-962-2388 email address - remiller@unc.edu
UNIVERSITY OF CALIFORNIA, SANTA BARBARA, Department of Chemistry
Applications for a post-doctoral research position investigating the correlation of photofragment motion and photochemistry of carbonyl containing compounds will be considered. The research uses a recently published technique[1-3]-- quantum-state-resolved neutral time-of-flight. Projects designed for full rotational resolution of the correlated product state distribution are anticipated. In addition, organic photochemistry of cyclic ketones will be explored. The successful candidate will also have an opportunity to be exposed to: stimulated emission pumping, atmospheric chemistry and surface science (Other projects going on in the group).
Applicants should be experienced with: 1) ns pulsed lasers (excimer, yag and dye) 2) molecular beam methods 3) c.w. ring or Ti: sapphire lasers and pulse amplification therof
Experience in chemical reaction dynamics is advisable, but a jump, for example, from high resolution spectroscopy to this field would be straightforward. A strong record of publication and achievement in the general field of chemical physics is required. Since the candidate will work together with a graduate student, one-on-one teaching skills are also valuable.
Applications should be complete before May 31, 1995 in order to be considered. Application by fax can be accomplished by sending:
1) A letter of intent 2) Curriculum vitae 3) 3 letters of recommendation to FAX 001 805 893 4120
Please send duplicate original material to: Professor Alec M. Wodtke, Department of Chemistry, University of California, Santa Barbara, CA 93106
The anticipated start date for the position is negotiable before September 1 1996. The salary is negotiable between 28,000 and 30,000 per year. The position is for one year with the possibility of extension, contingent upon the development of successful and productive working relationships with the other members of the research group.
References 1. M. Drabbels, C. G. Morgan, D. S. McGuire, A. M. Wodtke, J. Chem. Phys. 102, 611 (1995) 2. M. Drabbels, C. G. Morgan, A. M. Wodtke, J. Chem. Phys. 103, 7700 (1995) 3. C. G. Morgan, M. Drabbels, A. M. Wodtke, J. Chem. Phys. In press, (1996)
FOM-INSTITUTE FOR ATOMIC AND MOLECULAR PHYSICS IN AMSTERDAM
Two postdoctoral positions are available in the group of Prof. W.J. van der Zande at the FOM-Institute for Atomic and Molecular Physics in Amsterdam, The Netherlands.
Experiments in the group concern a) detailed studies of molecular photodissociation using fast-beam photofragment spectroscopy. b) studies of stability and reactivity of polyatomic molecular ions using a novel photo-ion-photo-electron coincidence technique. c) studies into dissociative recombination in which low energy electrons neutralize molecular ions resulting in the dissociation of the neutral molecule. (in collaboration with Dr. M. Larsson, Stockholm, where the experiments are performed)
Applications will be considered for the projects (a) and (c).
Position i) Measurement of vector correlations in the photodissociation of excited molecular hydrogen giving two atoms and one (fluorescent) photon. This three-particle coincidence experiment will make it possible to know the orientation of the molecular axis in coincidence with the polarisation of the photon.
A successful candidate will have a strong record in the field of experimental molecular physics. The experimental setup combines a number of position sensitive detectors, a CW dye laser and a 5 k-10 eV ion beam. The apparatus is used on a timesharing basis with a third year graduate student.
Position ii) The determination of the cross section and product distributions in dissociative recombination (DR) is important in all planetary atmospheres, low density plasmas and interstellar space. The large ion stoarge ring facility in Stockholm (CRYRYING) is ideally suited for the study of dissociative recombination. At the FOM-Institute in Amsterdam position and time-sensitive detectors are being constructed. The experiments focuss on systems that are important in the earth' atmosphere.
A successful candidate is willing to travel regularly between Amsterdam and Stockholm and is responsible for the detector tests an development in Amsterdam, and participates in the experiments in Stockholm and the analysis of the results. Experience with (fast) electronics and/or CCD camera technology is a pre.
The candidates will have the opportunity to be exposed to a experiments in the laser physics and femto physics groups at the FOM-Institute in shared group meetings and regular collaboration. The FOM-Institute provides an excellent working environment with very qualified support groups. The institute is situated within a 20 minute bicycle ride from the centre of Amsterdam.
Further information can be obtained from: Prof W.J. van der Zande 31-20-608 1234/ FAX 31-20-668 4106 zande@amolf.nl
Applications can be made by sending a letter of intent and a curriculum vitae (by FAX/Email or Regular Mail) to:
Prof. W.J. van der Zande, FOM-Institute FOR ATOMIC AND MOLECULAR PHYSICS, Kruislaan 407, 1098 SJ Amsterdam
UNIVERSITY OF COIMBRA, PORTUGAL, Department of Chemistry- A postdoctoral research position is available in Theoretical Chemistry at the Group of Professor A.J.C. Varandas, associated to the Human Capital and Mobility Programme of the European Community (Project title: Multichannel reactions and kinetic modelling of combustion reactions). The objective of the research is to investigate the potential energy surfaces and dynamics of reactions with relevance in combustion chemistry. The position is initially for one year, with renewal depending on mutual agreement. Applicants are welcome from EC nationals (non portuguese) who have a Ph.D. in physical chemistry or physics. Experience on molecular electronic structure calculations and/or reaction dynamics is preferred. Interested candidates should send a curriculum vitae, and arrange for two or three letters of recommendation to be sent to: Professor A.J.C. Varandas, Departamento de Quimica, Universidade de Coimbra, 3049 Coimbra Codex, Portugal. For further information, please contact Professor A.J.C. Varandas by telephone, 351-39-35867; e-mail, VARANDAS@GEMINI.CI.UC.PT; or fax, 351-39-27703.
TULANE UNIVERSITY, Chemistry Department A postdoctoral position is available starting immediately, centering upon molecular beam REMPI spectroscopy. Species of interest, which include polyacetylene radicals and organosilicon species, can generally be prepared by photolysis or pyrolysis of precursors. Experience with lasers, vacuum systems, and/or time-of-flight mass spectrometry is desirable. Interested individuals should send a cv and at least two references to Prof. Mark Sulkes, Chemistry Department, Tulane University, New Orleans, LA 70118, USA. E-mail inquiries can be made at cm06acf@mailhost.tcs.tulane.edu.
FREE UNIVERSITY BERLIN, Institut of Physical and Theoretical Chemistry Applications are invited for a Phd position at the institut of "Physikalische und Theoretische Chemie der Freien Universitaet Berlin". The research topics include quantumdynamical simulations of ultrafast processes in molecules and clusters. A central aspect will be further development of existing computational techniques to higher dimensional problems. Applicants should have completed their diploma in physics or chemistry and be experienced in UNIX and FORTRAN. The project is part of the SFB337 "Energy and Charge Transfer in molecular aggregates" and in close collaboration with experimental studies. Applicants should send a CV and a resume of qualifications to: Prof. Joern Manz, Freie Universitaet Berlin, Institut f. Physikalische und Theoretische Chemie, Takustrasse 3, D-14195 Berlin, Germany, FAX : ++ 30-838 4792, e-mail: manz@eagle.chemie. fu-berlin.de
TEL AVIV UNIVERSITY, ISRAEL A postdoctoral position is available in the group of professor Aviv Amirav. The project involves experimental work on the design, testing and optimization of an analytical organic mass spectrometer based on the coupling of supersonic molecular beams and a quadrupole or an ion trap GC-MS. This project is aimed at the development of fast GC-MS and LC-MS with close contacts with the industry. The desire and attraction to work on the development of applied analytical instrumentation is essential. A background in instrument development, supersonic molecular beams, GC, LC, mass spectrometry and in other experimental tools is desirable. Applicants should write and include a CV and a statement of research interests and relevance to the above subject to Professor Aviv Amirav, School of Chemistry, Tel Aviv University, Tel Aviv 69978, ISRAEL Fax: 972-3-6424048, Email: amirav@post.tau.ac.il
Product representation of potential energy surfaces J. Chem. Phys. Andreas Jackle* and H.--D. Meyer Theoretische Chemie, Physikalisch--Chemisches Institut, Universitat Heidelberg, INF 253, D--69120 Heidelberg, Germany
A scheme for representing multidimensional potential energy surfaces as a linear combination of products of one-dimensional functions is presented and applied to the 3D S1 surface of NOCl and to a 6D model Coulomb potential.
Transport Coefficients for NO^+ Ions in Helium Gas: A Test of the NO^+-He Interaction Potential Chemical Physics (submitted) Larry A. Viehland*, Alan S. Dickinson and Robert G. A. R. Maclagan Parks College of Saint Louis University, Cahokia, IL 62206 U.S.A.
Transport cross sections for the collision of positive nitrogen oxide ions with helium atoms have been computed from a theoretical NO^+-He interaction potential and used to determine ion mobilities that agree with experimental data within their mutual uncertainties.
Dissociation, Ionization, and Coulomb Explosion of H_2^+ in an Intense Laser Field by Numerical Integration of the Time-Dependent Schroedinger Equation. Phys. Rev. A52, 2977(1995). S. Chelkowski,T. Zuo,O. Atabek,A.D. Bandrauk Laboratoire de Chimie Theorique, Universite de Sherbrooke, Que, J1K 2R1, Canada
First exact non-Born-Oppenheimer calculation of dissociative ionization of H_2^+ in short intense laser pulses. Calculated proton energy spectra show ionization occurs preferentially at critical distances R_c due to Charge Enhanced Resonance ionization- CREI (T. Zuo,A.D. Bandrauk, Phys. Rev. A52, R2511(1995)).
Two-step Coulomb Explosion of Diatoms in Intense Laser Fields J. Phys. B28, L723(1995) S. Chelkowski, A.D. Bandrauk Laboratoire de Chimie Theorique, Universite de Sherbrooke, Que, J1K 2R1, Canada
A two-step model of high intensity multiphoton ionization of diatomic molecules is developed based on the recently discovered phenomenon of CREI- Charge Resonance Enhanced Ionization (T. Zuo,A.D. Bandrauk, Phys. Rev. A52, R2511(1995)). Current experimental results can be explained in terms of this model.
Optimal cylindrical and spherical Bessel transforms satisfying bound state boundary conditions Comput. Phys. Commun. (submitted) Didier Lemoine LDMP, URA 779, UST Lille, Batiment P5, 59655 Villeneuve d'Ascq, France
Photodissociation of MgC_60^+ Complexes - Generated and Stored in a Linear Ion Trap Chem. Phys. Lett. M. Welling(*), R.I. Thompson, H. Walther Max-Planck-Institut fuer Quantenoptik, Hans-Kopfermann-Str.1, 85748 Garching, Germany
This work demonstrates, with MgC_60^+, two complementary techniques for the measurement of absolute, single-photon photodissociation cross-sections of ionic species in a linear RF ion trap.
Generalized analytical description of light-induced drift and experimental test using C_2H_4 Phys. Rev. A 53 (1996) 53. B. Nagels, P.L. Chapovsky, L.J.F. Hermans, G.J. van der Meer and A.M. Shalagin Huygens Laboratory, P.O. 9504 2300 RA Leiden, The Netherlands.
Arbitrary LID frequency profiles - including so called anomalous LID - can be well described in terms of derivatives of the absorption profile, to yield information on rovibrational-state-dependent interactions.
Nuclear spin conversion in CH_3F induced by magnetic particles. Chem. Phys. Lett. P.L. Chapovsky Institute of Automation and Electrometry, Russian Academy of Sciences, 630090 Novosibirsk, Russia. Huygens Laboratory, P.O. 9504 2300 RA Leiden, The Netherlands.
The (ortho-para) spin conversion rate in CH_3F molecules embedded in oxygen was calculated and found to be gamma/P = 1.2 x 10^-5 s^-1/Torr, having very low isotope dependence.
Nuclear spin conversion in molecules: Experiments on ^13CH_3F support a mixing-of-states model Phys. Rev. A (submitted) B. Nagels, M. Schuurman, P.L. Chapovsky and L.J.F. Hermans Huygens Laboratory, P.O. 9504 2300 RA Leiden, The Netherlands.
The ortho-para conversion rate of gaseous ^13CH_3F in a background of O_2, N_2 or CH_3Cl is measured. Comparison with line broadening measurements suggests that mixing of states due to intramolecular interactions provides the leading conversion channel.
The nu_7+nu_9-nu_9 Hot Band in Ethane J. Mol. Spectrosc. Jos Oomens(*) and Joerg Reuss Dept. of Molecular and Laser Physics, Catholic University of Nijmegen, Toernooiveld, 6525 ED Nijmegen, The Netherlands.
A rotationally cooled spectrum of the nu_7+nu_9-nu_9 hot band in ethane has been recorded in a seeded molecular jet applying an IRIR double resonance technique. Observations show that during the collisional relaxation occurring in the jet the low lying torsional states do not acquire significant population, whereas the nu_9-state near 820 cm^-1 is rather stable.
Autoionization of the collisional complexes of metastable Neon and H_2, D_2, or HF Chem. Phys. B. Brunetti, S. Falcinelli, A. Sassara, J. de Andres, F. Vecchiocattivi* Dipartimento di Chimica, Universita di Perugia, 06123 Perugia, Italy
Charge transfer of krypton ions with methane molecules from thermal energy to 10 eV Chem. Phys. P. Tosi*, C. Delvai, D. Bassi, O. Dmitriev, D. Cappelletti, F. Vecchiocattivi INFM-Dipartimento di Fisica, Universita di Trento, 38050 Povo, Trento, Italy
Range and strength of interatomic forces: dispersion and induction contributions to the bonds of dications and of ionic molecules. Chem. Phys. V. Aquilanti, D. Cappelletti and F. Pirani* Dipartimento di Chimica, Universita di Perugia, 06123 Perugia, Italy
Alternative Sturmian bases and momentum space orbitals: an application to the hydrogen molecular ion. Chem. Phys. V. Aquilanti, S. Cavalli*, C. Coletti and G. Grossi Dipartimento di Chimica, Universita di Perugia, 06123 Perugia, Italy
Kinematic rotations for four-centre reactions: Mapping tetra-atomic potential energy surfaces on the kinetic sphere. Mol. Phys. V. Aquilanti*, L. Bonnet and S. Cavalli Dipartimento di Chimica, Universita di Perugia, 06123 Perugia, Italy
Translational energy effects in the excited Ca(^1D_2) + HCl rightarrow CaCl (A) + H reaction. Experiments and a harpooning mechanism. J. Phys. Chem. M. De Castro Vitores, R. Candori, F. Pirani, V. Aquilanti, M. Menendez, M. Garay and A. Gonzalez Ure na* Unidad de Laseres y Haces Moleculares, Instituto Pluridisciplinar. Juan XXIII-1. Universidad Complutense, 28040 Madrid, Spain.
A high-intensity, pulsed supersonic carbon source with C(^3P_j) kinetic energies of 0.08 - 0.7 eV for crossed beam experiments Unpublished R.I. Kaiser, and A.G. Suits Department of Chemistry, University of California and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California, 94720
A newly designed supersonic carbon:source produces carbon atoms in their C(^3P_j) electronic ground states via. laser ablation of graphite at 266 am. The 30 Hz, (40 pm 2) mJ output of a Nd-YAG laser is focused onto a rotating graphite rod with a 1000 mm focal length UV-grade fused silica plano-convex lens to an spot of (0.5 pm 0.05) mm diameter. Ablated carbon-atoms are subsequently seeded into helium or neon carrier gas yielding intensities up to 10^13 C-atoms cm^-3 in the interaction region of a universal crossed beam apparatus. The greatly enhanced number density and duty cycle shift the limit of feasible crossed beam experiments down to rate constants as low as 10^-11 - 10^-12 cm^3s^-1. Carbon beam velocities between 3300 and 1100 ms^-1, with speed ratios ranging from 2.8 to 7.2, are continuously tunable on-line and in-situ without changing carrier gases by varying the time delay between the laser pulse, the pulsed valve and a chopper wheel locked 40 mm after the laser ablation. Neither electronically excited carbon-atoms nor ions could be detected within the error limits of a quadrupole-mass spectrometric detector. Carbon clusters are restricted to ca. 10 % C_2 and C_3 in helium, minimized by multiphoton dissociation and eliminating the post-ablation nozzle region.
Crossed beam reaction of C(^3P_j) with C_2H_2(^1Sigma_g^+): observation of tricarbon-hydride C_3H R.I. Kaiser, Yuan T. Lee, and Arthur G. Suits* Department of Chemistry, University of California and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California, 94720
The reaction between ground state carbon atoms, C(^3P_j), and acetylene, C_2H_2(^1Sigma_g^+), was studied at an average collision energy of (8.4 pm 0.3) kJmol^-1 using the crossed molecular beam technique. The product angular distribution and time-of-flight spectra of m/z = 37, i.e. C_3H, were recorded. Only m/z = 37 was detected, but no signal from the thermodynamically accessible C_3(^1Sigma_g^+) + H_2(^1Sigma_g^+) channel. Forward-convolution fitting of the results yielded a center-of-mass angular flux-distribution forward scattered in respect to the carbon beam, whereas the translational energy flux distribution peaked at only (5.4 pm 1.2) kJmol^-1, suggesting a simple C-H-bond-rupture to H + C_3H. The reaction likely proceeds on the triplet surface with an entrance barrier to the C3H2-PES of < (8.4 pm 0.3) kJmol^-1 via addition of the carbon-atom to two bonding pi-orbitals located both at Cl or at C1 and C2 of the acetylene molecule. The explicit identification of C_3H product under sigle collision conditions strongly demands incorporation of atom-neutral reactions in reaction networks simulating chemistry in the interstellar medium and in outflows of carbon stars.
Formation of Hydrocarbon Radicals in Interstellar Clouds: Reactions of Carbon Atoms with unsaturated Hydrocarbons R.I. Kaiser, D. Strangest, Y. T. Lee, and A. G. Suits* Department of Chemistry, University of California, Berkeley, California, 94720, USA, and- Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, 94720, USA. ' present address: Dipartimento Chimica, University La Sapienza, Piazzale A. Moro 5, 00185 Rome, Italy.
The reactions of atomic carbon in its ^3P_j electronic ground state with acetylene, C_2H_2, ethene, C_2H_4, methylacetylene, C_3H_4, and propane, C_3H_6, were investigated at collision energies between 8 and 120 kJmol^-1 under single collision conditions to elucidate the role of atom-neutral reactions in the synthesis of carbon bearing molecules in the interstellar medium (ISM). The explicit identification of the carbon-hydrogen exchange channel, i.e. reactive scattering products C_3H, and the hitherto unobserved interstellar radicals C_3H_3, C_4H_3, and C_4H_5, identify this class of reaction as a means to build up carbon containing species in the ISM.
A new optical potential for positronium formation in positron-atom collisions Europhys. Lett. F.A. Gianturco and R. Melissa The University of Rome, Department of Chemistry, Citta Universitaria, 00185 Rome, Italy
A new approach to the "reactive" behaviour of positron scattering from H and He is found to reproduce well experimental findings.
The C_2v singlet states of the H_2O molecule: a computational study J. Chem. Phys. F.A. Gianturco, F. Di Giacomo and F. Schneider The University of Rome, Department of Chemistry, Citta Universitaria, 00185 Rome, Italy
Extensive mapping of the ground and excited electronic states of the title molecule has been carried out using MRD-CI methods.
Interaction and dynamics of collisional energy transfers in simple ion-molecule systems Z. Phys. D. F.A. Gianturco and S. Kumar The University of Rome, Department of Chemistry, Citta Universitaria, 00185 Rome, Italy
Calculations for vibrationally inelastic processes in low-energy collisions of H^+ and H^- ions with H_2 molecules.
Ab initio CI calculations of Quadrupole moments for CO_2 and N_2 as a function of molecular geometry Mol. Phys. F.A. Gianturco and F. Schneider The University of Rome, Department of Chemistry, Citta Universitaria, 00185 Rome, Italy
Accurate CI calculations of the geometry dependence of permanent and induced quadrupoles and dipoles are compared with earlier findings.
Low-energy electron-scattering by halomethanes: elastic and differential cross sedions for CF_4 J. Chem. Phys. F.A. Gianturco, R.K. Lucchese and N. Sanna The University of Rome, Department of Chemistry, Citta Universitaria, 00185 Rome, Italy
Accurate calculations of integral adn differential cross sections are found to compare well with existing experiments.
The weakest bond: collisions of helium dimers with Xenon atoms J. Phys. Chem. F.A. Gianturco, E. Buonomo, and F. Ragnetti The University of Rome, Department of Chemistry, Citta Universitaria, 00185 Rome, Italy
The various dynamical approximations used to treat rotovibrationally inelastic collisions acquire new meaning in this special system.
The lower C_2c potential energy surfaces of the doublet states of H_2O^+: a computational study J. Chem. Phys. (submitted) F.A. Gianturco, F. Schneider and F. Di Giacomo The University of Rome, Department of Chemistry, Citta Universitaria, 00185 Rome, Italy
Ionic states of the title molecules are mapped over a broad rane of nuclear geometries via MRD-CI calculations.
Correlation effects and electron attachment features in the interaction of H^- ions with N_2 molecules submitted J. Chem. Phys. F.A. Gianturco, S. Kumar and F. Schneider The University of Rome, Department of Chemistry, Citta Universitaria, 00185 Rome, Italy
The efficiency of vibrationa1 excitations of N_2 in collisions with H^- is explained for the first time via MRD-CI calculations.
Correlated electronic potential energy surfaces for proton interaction with N_2 submitted, Chem. Phys. F.A. Gianturco, S. Kumar and F. Schneider The University of Rome, Department of Chemistry, Citta Universitaria, 00185 Rome, Italy
The protonation of N_2 from low-energy collisions with H^+ is analysed in terms of the various involved electronic states.
The elastic Scattering of electrons from CO_2 molecules. I: Close-coupling calculations of integral and dfferential cross sections Submitted J. Phys. B F.A. Gianturco and T. Stoecklin The University of Rome, Department of Chemistry, Citta Universitaria, 00185 Rome, Italy
Integral and differential cross sections are analysed and compared with experimental findings.
The elastic scattering of electrons from CO_2 molecules. II: Molecular features and spatial shapes of the resonant states. submitted J. Phys. B F.A. Gianturco and R.R. Lucchese The University of Rome, Department of Chemistry, Citta Universitaria, 00185 Rome, Italy
Calculations of resonant states via a new model adiabatic polential are carried out and compared with experiments.
Positronium formation in positron-alkali collisions: an optical potential approach Phys. Rev. A F. A. Gianturco and R. Melissa The University of Rome, Department of Chemistry, Citta Universitaria, 00185 Rome, Italy
The new model treatment of 'reactive' positron scattering developped in our group is succesfully applied to alkali atoms.
1. Gordon Conference on Multiphoton Processes New London, New Hampshire, June 9-14, 1996 Chair: Ed Grant, Vice-Chair: Ken Kulander The 8th in this series of even-year conferences held in the early summer on the campus of Colby Sawyer College, the Multiphoton Processes Gordon Conference has traditionally joined researchers working on fundamental aspects of multiphoton processes in atomic and small molecular systems with those interested in applications to systems of chemical and physical interest. The conference will include sessions devoted to atoms and molecules in high fields, particularly experiment and theory on above-threshold excitation and harmonic generation. Motivating some of this work is the desire to restructure and/or control the reactivity of molecular systems, and the conference will reflect this with talks on both pulsed and CW (interference-based) coherent control. The dynamics of atomic and molecular Rydberg states are especially relevant in describing multiphoton interactions. Relaxation processes in very high Rydberg states have come under particular scrutiny in connection with new zero-electron-kinetic-energy (ZEKE) techniques for high-resolution threshold photoionization. The 1996 conference will include experiments and theory on photoionization focusing on Rydberg wavepackets, electron-cation scattering and the behavior of molecules near ionization thresholds. Finally, multiphoton techniques have been applied both to probe and redirect photodissociation processes by means of state selectivity, and the conference will include talks on these subjects. The schedule of invited speakers for this year's conference is complete. For details, consult the February 9 issue of Science, or visit the Conference Home Page at [http://www.chem.purdue.edu/mp-gc]. The poster session, which serves as a central focus of the conference, is now being organized. All posters will be up all week in a large venue with refreshments and a discussion area. To be included in the 1996 program, send a title and brief abstract by May 15 to Ken Kulander (Use electronic submission on the Conference Home Page or mail to P.O. Box 808 L-296, Livermore, CA 94551, or e-mail: mpgordon@tamp.llnl.gov). Limited travel support may be available for students and young scientists. To apply or nominate someone, send a short letter to Ken. All attendees must also go through the Gordon Conference application and registration process. Forms can be found in Science or obtained by contacting the Gordon Research Center (401-783-4011, fax: 401-783-7644, e-mail: grc@grcmail.grc.uri.edu)
2. XXII INFORMAL CONFERENCE ON PHOTOCHEMISTRY Minneapolis, Minneapolis, USA, June 17-21, 1996
The twenty second meeting of this biannual conference will be held at the University of Minnesota, Minneapolis, June 17-21, 1996. Topics to be covered include Laser Control of Chemical Reactions, Photodissociation Dynamics, Spectroscopy, Energy Transfer, Kinetics of Elementary Reactions and Atmospheric Chemistry. Contributions on any subject related to photochemistry are welcome. The meeting will consist of invited lectures, contributed talks and poster sessions. Partial list of invited speakers: P. W. Brumer, University of Toronto; L. J. Butler, University of Chicago; F. F. Crim, University of Wisconsin; R. J. Gordon, University of Illinois; G. Hancock, Oxford University; D. R. Hanson, NOAA, Boulder; H. Hippler, Karlsruhe University; P. L. Houston, Cornell University; D. M. Neumark, University of California, Berkley; J. C. Polanyi, University of Toronto; F. S. Rowland, University of California, Irvine; J. Troe, Gottingen University; V. Vaida, University of Colorado
One page abstracts of contributed papers should be submitted by 1 April, 1996, to the chair of the organizing committee: Robert W. Carr, Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Ave. S. E., Minneapolis, MN 55455. Information about conference registration, housing, and other arrangements can be obtained by contacting: Susan Burke, University of Minnesota, 204 Nolte Center, 315 Pillsbury Drive S. E., Minneapolis, MN 55455; Tel. (612) 625-3530; FAX. (612) 626-1632; Email sburke@mail.cee.umn.edu
3. Symposium on Molecules in Astrophysics: Probes and Processes Leiden, The Netherlands, July 1-5 1996
This symposium is organized by the IAU working group on Astrochemistry (D.A. Williams (chair); E.F. van Dishoeck (secretary)) and will cover various topics in molecular astrophysics, including Basic molecular processes; Molecules in star-forming regions; Physics and chemistry of shocks, jets, PDR's and masers; Molecules in circumstellar disks; solar nebula connection; Comets and the Jupiter impact; Diffuse and translucent clouds; Molecules in nearby galaxies and at high redshift; Chemistry in circumstellar envelopes around late-type stars.
For further information and preliminary registration, send e-mail to: symp96 @ strw.leidenuniv.nl with the subject line: send-info. See also WWW http://www.strw.leidenuniv.nl/~symp96 or contact Symposium 1996, Leiden Observatory, P.O. Box 9513, 2300 RA Leiden, The Netherlands. FAX +31-71-275819 (+31-71-5275819 after October 10 1995)
4. Twelfth International Symposium and School on High Resolution Molecular Spectroscopy Petergof (near St.Petersburg, Russia), 1996 July 1-5th
Conference Chairs: A.I. Nadezhdinskii, General Physics Institute (Moscow); Yu.N. Ponomarev, Institute of Atmospheric Optics (Tomsk); L.N. Sinitsa, Institute of Atmospheric Optics (Tomsk). Scientific Program: High resolution spectroscopy of molecules, including radicals, ions, complexes; Theory of molecular system; Spectroscopy of intermolecular interactions in gases; Experimental techniques for obtaining high resolution molecular spectra; Applications in atmospheric and planetary studies, astrophysics. Local Organizer:M.V. Tonkov: St. Petersburg State University, Institute of Physics, 1 Ulyanovskaya st., 198904 Petergof, Sankt-Petersburg, Russia Tel.: 7-812-4284462 Fax: 7-812-4286649 E-Mail: TONKOV@PHIM.NIIF.SPB.SU
5. American Conference on Theoretical Chemistry 1996 Park City, Utah, July 21-25, 1996
The 1996 American Conference on Theoretical Chemistry will be held from the morning of Sunday, July 21 through the afternoon of Thursday, July 25, 1996 at the Olympia Park Hotel in Park City, Utah. In- person registration and a reception will be held on Saturday afternoon and evening. The dates have been chosen to allow participants to take advantage of inexpensive airfares that require one to stay over Saturday night. Park City sits at an elevation of 7,000 ft. on the East side of the beautiful Wasatch Mountains approximately 60 km from Salt Lake City. Nearby there are golf courses, hot air balloon rides, biking trails, numerous restaurants and shops, and the Wasatch and Uinta Mountains (10,000 -13,000 ft) for hiking, sightseeing, horseback riding, and fishing. The weather is likely to be warm, with daytime highs in the 80's (F), but nightime lows may drop to 40 F. Park City is easily reached by flying to Salt Lake City and taking a commercial shuttle van or renting a car and driving by way of Interstate Highway 80. As the conference date approaches, you will be able to obtain up- to- date information on how to register and how to make a room reservation, and eventually including the schedule of presentations, by sending email to ACTC96@chemistry.utah.edu. Your email message will automatically cause the most recent version of this message to be sent to you via return email. This electronic distribution will be the primary mechanism for announcing ACTC96, so please help spread the word to your friends and colleagues. When you send email to this address, do not include any message because all such information is ignored. Your email is used simply to automatically trigger the current reply. If you need additional communication, send email to Jack Simons at the address below. Updated: December 1, 1995 Conference Organizer: Jack Simons, simons@chemistry.utah.edu
6. 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, Gottingen; 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
7. 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
8. 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.
9. 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
10. 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
11. 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 reaction
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