Molecular Dynamics News

ANNOUNCING ELECTRONIC DELIVERY OF MDN

We offer to our subscribers several possibilities for electronic delivery of MDN:

1. Electronic mail to subscribers

In this case subscribers tell us if they want the newsletter automatically sent to them by electronic mail. The newsletter can be sent in two forms: raw LaTeX source file, or as a Postscript file. Subscribers may specify the desired form.

2. World Wide Web

Now anyone can access the newsletter as a LaTeX, dvi, HTML, pdf or Postscript file. A Web browser such as Mosaic or Netscape with suitable viewers allows people to read the files on their computer screens. Alternatively the files can be downloaded for local viewing or printing. Subscribers choosing this delivery option will receive an email announcement when a new issue is posted. For information you are welcome to visit the Molecular Dynamics News World Wide Web site:

MOLECULAR DYNAMICS NEWS EMAIL LIST

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 has now about 1300 members.

join molecular-dynamics-news John F Kennedy

You do not need to tell the program your email address, as it picks it up from the message header. It does needs to be told your real name, so that it can maintain a useful list of email addresses.

When you join, you will receive some introductory information on how to circulate information to the molecular-dynamics-news list, and on the mailbase system itself.

If you would like a list of the current members, send a message containing the line

review molecular-dynamics-news

join spectroscopy-group John Kennedy

FACULTY

Applications are invited for the above position. The successful applicant will have a strong research interest and record of achievement in theoretical and computational chemistry. The salary will be on a point of the normal academic scale commensurate with age and experience, together with the London Allowance.

Applications (six copies, or one if from overseas) giving a full curriculum vitae, a detailed statement of an intended field of research, and the names and addresses of three referees, should be sent to: Professor R J H Clark FRS, Head of Department, Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ.

POST DOCTORAL AND VISITING

Applications are invited for a research appointment, tenable for a period of 18 months, to work in collaboration with Professor J P Simons, Professor J M Brown and their research groups. The research project involves the use of laser induced fluorescence spectroscopy at rotational levels of resolution; one- and two-colour, mass-resolved resonantly enhanced ionisation spectroscopy; and the use of 'hole-burning'techniques, to probe the conformational landscapes of jet-cooled (bio)molecular systems. These include neuro-transmitters, amino-acids and simple peptides together with their hydrated clusters, and enzyme mimics. Applicants should be experienced in the use of pulsed and cw tunable dye laser systems and vacuum techniques and should be computer literate.

Starting salary, #16,927 p.a.; preferred starting date on or before February 1st 1998.

Applicants should submit a CV as soon as possible, identifying two referees, to Professor J P Simons FRS, Physical and Theoretical Chemistry Laboratory, South Parks Road, Oxford OX1 3QZ, England, FAX ++ 44 1865 275410, from whom further details may be obtained.

I wish to invite applications for postdoctoral research in my laboratory at NIST for quantitative and ultrasensitive laser-based gas analysis. The combination of NIST's unique mission to support industry, the depth of our personnel and our well-equipped facilities guarantees a rewarding postdoctoral research opportunity.

The appointments will be granted by the National Research Council for a period of two years. The starting salary is at least $45,500/year, plus fringe benefits that include moving expenses, a professional travel allowance, and cost-shared health insurance. Awardees must be U.S. citizens and must have held a Ph.D. for less than 5 years.

As part of the application, the candidate must select a research project and submit a brief proposal. Candidates are encouraged to contact me to discuss projects of mutual interest. I seek a candidate having a strong desire to advance innovative research in a multi-disciplinary scientific program.

A list of possible project areas includes:

1. Cavity ring-down spectroscopy (CRDS) using cw diode lasers and pulsed systems

2. Tunable diode laser absorption spectroscopy (TDLAS)

The goals of this research are directed toward detection of stable species, radicals and ions for: semiconductor/plasma processing, environmental/emissions monitoring, humidity and atmospheric chemistry.

We are looking for 6 post-doctoral research associates with a variety of skills but in the overall field of chemical reaction dynamics with a particular emphasis on ion imaging and Rydberg atom tagging techniques.

The project, recently funded by the European Commission under the TMR programme, involves six laboratories: FOM (The Netherlands), Universitat Bielefeld (Germany), University of Bristol (UK), FORTH (Crete), University of Leeds (UK) and the University of Nijmegen (The Netherlands) with research groups headed by Win van der Zande (FOM), Peter Andresen (Beilefeld), Mike Ashfold (Bristol), Theo Kitsopoulos (FORTH), Ben Whitaker (Leeds) and Dave Parker (Nijmegen). The project also involves close collaboration with three industrial partners, El-Mul (Israel), LA Vision (Germany) and Photek (UK). Under the rules of the TMR programme you must be a European Community national or a national of one of the associated countries (Iceland, Israel, Leichtenstein or Norway) to be eligible for any one of these posts. Furthermore you may not be a national of the state of the laboratory to which you are applying. This is because the one of the aims of the TMR programme is to promote the exchange of young scientists between the states of the Community.

You may be expected to travel between the participating laboratories and our industrial partners but each PDRA will be primarily based in one site. Suitable candidates should apply to the following people for further details about the opportunities available in the various labs.

The Femtosecond Science Program of the Steacie Institute for Molecular Sciences at the National Research Council of Canada (Ottawa) invites applications for post-doctoral research in the general area of: Femtosecond Time-Resolved Photoelectron Spectroscopy.

Dr. P. B. Corkum, Group Leader, Adjunct Professor (McMaster); Dr. A. Stolow, Research Officer, Adjunct Professor (Queen's); Dr. D. M. Villeneuve, Research Officer, Adjunct Professor (INRS); Dr. M. Yu. Ivanov, Research Officer; Dr. D. M. Rayner, Research Officer, Adjunct Professor (Trent); A. G. Avery, Technical Officer; D. Joines, Technical Officer; J. Parsons, Technical Officer; D. Roth, Technical Officer.

We work in the general areas of:

Femtosecond Optics and Source Development:

-broadly tunable femtosecond infrared sources & applications

-high harmonic generation (femtosecond XUV & soft X-ray)

-attosecond (sub-femtosecond) pulse generation

Strong Field Physics:

-high power ultrashort pulses (10fs)

-strong field ionization of atoms & molecules

-time-resolved Coulomb explosion and applications

Coherent Control:

-strong field coherent control

-coherent optical phase control in isolated molecules and semiconductor devices

Time-resolved Molecular Dynamics:

- methods in femtosecond molecular dynamics

pump-probe photoelectron spectroscopy

pump-probe mass spectrometry

time-resolved product state distributions

- applications of wavepacket dynamics

- non-adiabatic (non-Born-Oppenheimer) wavepacket dynamics

We have modern state-of-the art laboratory facilities, excellent technical resources and combined experimental-theoretical research programs.

Albert Stolow, Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario CANADA K1A 0R6, TEL 613-993-7388, FAX 613-991-3437

Three postdoctoral positions in Theoretical/Computational Chemistry are available immediately in the Hammes-Schiffer research group in the following areas:

1. Investigation of proton and hydride transfer reactions in enzymes using mixed quantum/classical molecular dynamics methods

2. Investigation of (a) photochemical reactions in solution or (b) solvation dynamics of fundamental organic reactions

3. Investigation of proton-coupled electron transfer reactions in solution using mixed quantum/classical molecular dynamics methods

These projects involve a combination of method development and applications. Computer programming experience and a strong background in physical chemistry and/or chemical physics are required. The positions are available immediately, but the exact starting date is flexible. The expectation is that the position will be for two years, subject to renewal upon mutual agreement after the first year.

See my web site http://www.nd.edu/ shammes for more information.

Please send CV and at least 2 letters of recommendation to:

Two postdoctoral positions are to be filled in the chemical reaction dynamics laboratory in Institute of Atomic and Molecular Siences (IAMS), Academia Sinica, Taiwan, ROC. Successful candidates will be working in photodissociation and crossed molecular beam reaction experiments using VUV lasers and/or VUV synchrotron radiations as the probing techniques. The VUV laser beams will be generated using difference frequency mixing in Kr gas. VUV synchrotron radiation will be provided by a 3rd generation synchrotron radiation facility in Hsingchu, Taiwan.

Two postdoctoral positions are available immediately in the group of Professor Toshinori Suzuki at the Institute for Molecular Science in Okazaki, Japan. Research projects involve, (i) femtosecond pump-probe experiments on molecular photodissociation, (ii) dynamical stereochemistry in molecular photodissociation, and (iii) crossed beams study on fundamental atmospheric reactions.

Recent publications from the group can be found in, for example, JPC A, 101, 7754 (1997), JPC A, 101, 6697(1997), JCP, 106, 5292(1997), and PRL, 77, 830 (1996).

There is an opening in my laboratory for a postdoctoral research associate to lead a project: "Spectroscopy and Unimolecular Reactions of Alkoxy Radicals." The position would start around May of 1998. Alkoxy radicals (RO) are important intermediates in the degradation of volatile organic compounds in the lower atmosphere. The electronic spectroscopy of alkoxy radicals will be studied by LIF, and their rates of unimolecular reaction determined.

The successful candidate should have a Ph.D. by the starting date and significant experience with pulsed lasers and electronic spectroscopy. Experience in kinetics and atmospheric chemistry is not required. This project represents an excellent opportunity to learn about atmospheric chemistry and about important problems in that field that can be addressed by basic research.

The Chemistry Department at SUNY-ESF offers a Ph.D. program in chemistry and is in the process of moving into a brand new Chemistry Building. We have access to all the facilities of Syracuse University, located just across the street, including their fine library system.

The postdoctoral research in cavity ring-down spectroscopy, will concentrate on applications to Chemical Reactions on Thin Films, to Gas-liquid Interactions, to Heterogeneous Chemistry at Interfaces, to Solution-phase Photochemisty, to Gas-Phase Radical-radical Reaction Systems, and on Fundamental Aspects of CRDS Applications within the Experimental Chemical Kinetics and Thermodynamics Group at the National Institute of Standards and Technology (Gaithersburg, MD). An informative web-page on the recent developments that have made our unique opportunities possible is found at:

The Postdoctoral research will be conducted under the auspices of the National Research Council (NRC). These positions are competitively awarded on the bases of a research proposal, transcripts, and letters of recommendation. More program details are available through our websites.

THE SALIENT FEATURES OF THE NIST-NRC PROGRAM ARE:

ELIGIBILITY: US citizens holding a Doctorate for less than five years. APPLICATION DEADLINE: January 15, 1998 BEGIN TENURE: Negotiable, ordinarily after Oct 1, 1998 and by Feb 1, 1999. LENGTH OF TENURE: Two years. ANNUAL SALARY: $47,000. BENEFITS: Moving expenses, health plan, professional travel allowance.

Additional information about our research and about NIST is available through the webpages at

Contact:

We would like to call your attention to postdoctoral research opportunities with the Laser Applications Group at the National Institute of Standards and Technology, located just outside Washington, D.C. The group emphasizes interdisciplinary research in selected areas of photophysics, photochemistry, and optics. We are looking for postdocs to work on projects in several areas, including ultrafast laser studies of dynamical processes in gases, liquids, solids, and at interfaces; linear and nonlinear light-scattering interactions as probes of surface and interfacial structure; and measurements of the near-field optical properties of nanometer-scale structures.

POSTDOCTORAL POSITION, UNIVERSITY OF BASEL A Postdoctoral position is available with John P.Maier's group at the Institute of Physical Chemistry, University of Basel, Switzerland to participate in the project to characterize carbon chains and clusters by their electronic spectra in neon matrices. The approach which has been developed is based on codeposition of mass-selected ion beams with neon to form a matrix at 5 K, and has been used successfully in the recent years to study species with up to twenty carbon atoms. The Postdoc appointed is expected to extend and apply this approach for the larger carbon species. Experience in experimental chemical physics is required.. The starting date is negotiable (after 1.January 1998) and the salary in the first year is around SFr. 50000, depending on qualifications and previous experience.

A postdoctoral associate position will be available in the research group of David Micha starting in January, 1998, or later. It involves work on first principles quantum molecular dynamics, and its applications to interactions in the gas phase, in clusters, and at solid surfaces. The applicant should have experience on molecular dynamics and the use of electronic structure computational software. Familiarity with Fortran, Unix OSs and good communication skills are desirable. The position is for a year, extended to two years by mutual agreement. The applicant should submit to the address below a CV listing experience, publications and presentations. Please send the names, phone and FAX numbers, and e-mail of two references.

The work will be done at the Quantum Theory Project, an institute for theory and computation in molecular and materials sciences with 11 Faculty members in Chemistry and Physics, over 60 people involved in scientific research, and excellent computing facilities.

Some related recent work may be found in Chem. Phys. Lett. 256, 321 (1996), Phys. Rev. A53, 1388 (1996), J. Chem. Phys. 103, 3795 (1995), and J. Chem. Soc. Faraday Trans. 93, 969 (1997). More details on research areas are given in the home page

http://www.qtp.ufl.edu/ micha.

Qualified candidates are encouraged to apply for a postdoctoral position which is available in the XUV physics group of the FOM Institute for Atomic and Molecular Physics in Amsterdam (The Netherlands). The successful candidate will participate in experiments where femtosecond extreme ultra-violet (XUV) laser pulses which are produced via High Harmonic Generation are used in time-resolved (pump&probe) experiments.

In one experiment, the photodissociation dynamics of polyatomic molecules is studied in both the time- and the frequency-domain by carrying out a femtosecond pump-probe experiment in combination with 2-dimensional ion imaging detection. In another experiment, photoionization processes are studied with (sub)-picosecond time-resolution, using an ultrafast streak camera developed at the institute.

We strongly encourage candidates with a background in molecular reaction dynamics and/or ultrafast laser techniques to apply. The initial appointment will be for a period of one year.

For further information please contact:

Or send your application including curriculum vitae & list of publications to:

Prof.dr. J.T.M. Walraven, Director FOM Institute AMOLF, Kruislaan 407, 1098 SJ Amsterdam

A Research Associate position in physical chemistry with specific expertise in molecular reaction dynamics is available with Paul Houston in the Department of Chemistry at Cornell University commencing during the first three months of 1998. Duties are conducting experiments on the laser photodissociation of radicals and state-selected molecules, conducting experiments on reactions in crossed molecular beams probed by laser and imaging techniques, and assisting in the administration of a research group of 10 graduate students and postdoctoral associates. A Ph.D. in physical chemistry or chemical physics is required and at least two years of research experience past the Ph.D. is expected. Experience with nanosecond pulsed excimer- and YAG-pumped dye lasers, pulsed molecular beams, high vacuum equipment, and timing and data acquisition electronics is essential. Interested candidates should send a curriculum vitae and arrange for three letters of recommendation to be sent to Paul L. Houston, Baker Laboratory of Chemistry, Cornell University, Ithaca, NY 14853-1301 U. S. A. The annual salary is $33,000. The deadline for applications is October 15, 1997. Cornell University is an Affirmative Action/Equal Opportunity Employer and Educator.

See: http://www.msc.cornell.edu/ plh2/group/plhhome.html

A post doctoral position is available in the Institute of Atomic and Molecular Sciences, Academia Sinica, Taiwan, ROC. The primary mission of the successful candidate is to investigate the chemical dynamics and reaction products of neutral-neutral reactions relevant to the chemistry in the atmosphere of Saturn's moon Titan employing crossed molecular beams experiments. The results of these investigations are expected to play a significant role to understand data of the Cassini probe - a Saturn bound spacecraft analyzing Titan's atmosphere. Interested candidates should send CV and two reference letters to:

Postdoctoral Research Associate position available for conducting experimental studies of the structures of the various interfaces between a liquid metal (or alloy) and another medium (vapor, wall, solution) using a variety of x-ray based methods, e.g., grazing incidence x-ray diffraction, x-ray reflectivity, anomalous diffraction and reflectivity, etc. This position is available for immediate appointment. Interested individuals should contact: Prof. Stuart A. Rice, James Franck Institute The University of Chicago 5640 S. Ellis Avenue Chicago, IL 60637

Please include a cv and name two references who know your work and are willing to write a letter of recommendation.

Applications are invited for three research associateships on EPSRC funded research projects in: (i) Condensed phase laser cooling

(ii) Scanning probe microscopy of nanoparticles

(iii) New electrocatalysts for oxygen reduction.

Candidates must have a PhD in Physical Chemistry, Chemical Physics or Physics. Appointments are for one year initially, with the possibility of extending to three years. Salary will be on the RA1A scale + London allowance. Applicants should send a CV with the names of two referees by 28th February 1998 to: Mrs.L.Ainsworth, Interfacial Science Group, Department of Chemistry, Imperial College, London, SW7 2AY, UK.

A Postdoctoral Research Assistantship is available at Sussex University for work in collaboration with Prof. A.J. Stace on gas phase studies of the magnetic and electronic properties of small metallic clusters. This position is available immediately and is funded for two years through the Advanced Magnetics Initiative of EPSRC. Applicants should have a background in either Chemical Physics or Physics and have some experience of vacuum techniques, molecular beam methods, or low temperature techniques. Applicants should send a CV and the names of two referees to Prof. A.J. Stace, School of Chemistry, Physics and Environmental Sciences, University of Sussex, Falmer, Brighton BN1 9QJ, U.K.

Postdoctoral research positions are available at the Air Force Research Laboratory at Hanscom Air Force Base, near Boston, Massachusetts. The research is conducted in an academic style and results are published in the open literature.

For the above positions is required U.S. citizenship or permanent resident status.

There is a postdoctoral associate position available immediately in the research group of Prof. Jim Lisy at the University of Illinois. Individuals with interests (or experience) in mass spectrometry and/or infrared spectroscopy, would be able to make an immediate impact. Our research group has been at the forefront of research on ionic clusters, using mass-selective infrared spectroscopy and Molecular Dynamics/Monte Carlo simulation methods. Our laboratory is well-equipped with multiple ion cluster machines and tunable infrared laser sources. In addition, we have two SGI workstations: an Indigo 2, and a dual processor Octane, for the simulation studies. We are presently expanding our capabilities to study larger clusters, as well as multiply-charged ions. Of particular interest are systems which exhibit size-selective binding or conformations. The initial appointment is for one year, but funds are available for extension based upon mutual agreement.

Professor Izhack Oref, Department of Chemistry,Technion - IIT Haifa 32000, ISRAEL, Fax: (972) 4 8293643; Dr. Israel Schechter, Department of Chemistry, Technion - IIT Haifa 32000, ISRAEL Fax: (972) 4 8293643

Successful candidates will be expected to develop new radical molecular beam sources; perform studies of radical photochemistry and crossed-beam reaction dynamics; develop innovative applications of synchrotron radiation to chemical dynamics studies such as coincidence imaging studies of neutral photochemistry; perform collaborative studies with outside users; publish results in recognized journals. These positions require a PhD in Chemical Physics or a related discipline, experience in molecular beam photochemistry or reaction dynamics studies and a record of publication in chemical dynamics or a closely related field. Experience with synchrotron radiation is useful but not necessary. Interested applicants should send a CV and arrange for two letters of recommendation (email preferred) to:

Dr. Arthur G. Suits, Chemical Dynamics Group, MS 10-118 E. O. Lawrence Berkeley National Laboratory Berkeley CA 94720 USA

R.I.Kaiser, C.Ochsenfeld, D. Stranges, M.Head-Gordon, Y.T. Lee

Academia Sinica, Institute of Atomic and Molecular Sciences, 1, Section 4, Roosevelt Rd., Taipei, 116, Taiwan, ROC; Departments of Chemistry, University of California, Berkeley, California, 94720, USA

Results of the crossed molecular beams reactions C(³ P_j ) + H₂ S, C(³ P_j ) + H₂ CCCH₂, C(³ P_j ) + C₂ HD, and C(³ P_j ) + C₂ H₃ combined with electronic structure calculations are presented. The relevance of each reaction with respect to interstellar chemistry is discussed.

H.Habeta, S. Yamamoto, C. Ochsenfeld, M. Head-Gordon, R.I. Kaiser, Y.T. Lee

Department of Physics, The University of Tokyo, Bunkyo-ku, Tokyo 119, Japan; Department of Chemistry, University of California, Berkeley, California, 94720, USA; Academia Sinica, Institute of Atomic and Molecular Sciences, 1, Section 4, Roosevelt Rd., Taipei, 116, Taiwan, ROC.

The 1(01)-0(00) rotational transitions of the HCS radical in the X² A' ground electronic state has been observed with a Fourier transform millimeter wave spectrometer with a pulsed discharge nozzle. Six fine and hyperfine components are detected, and the effective rotational constant, spin-rotation interaction constant, hyperfine interaction constants are determined accurately.

Henk F. Arnoldus and and Thomas F. George*

A numerical study is reported for the situation where a nonlinear crystal is illuminated by two strong counterpropagating laser beams, such that the medium acquires the potential for generating a phase-conjugated replica of a weak incident field through the mechanism of four-wave mixing.

Chung-In Um, Soo-Young Lee, Sahng-Kyoon Yoo, Thomas F. George,* Lakshmi N. Pandey and Igor N. Adamenko

Through a treatment of three-phonon processes, wide-angle scattering rates and absorption rates of phonons, which characterize viscosity and ultrasonic attenuation, respectively, are calculated.

R.I. Kaiser, C. Ochsenfeld, M. Head-Gordon, Y.T. Lee

Department of Chemistry, University of California, Berkeley, CA 94720, USA.

The reaction of hydrogen sulfide with ground state atomic carbon was examined in crossed molecular beams experiments and ab initio calculations. The thiohydroxycarbene molecule, HCSH, was the reactive intermediate which fragmented into atomic hydrogen and the thioformyl radical, HCS. This finding may account for the unassigned HCS source and an unidentified HCSH radical needed to match observed CS abundances from the collision of comet Shoemaker-Levy 9 into Jupiter. In the shocked jovian atmosphere, HCS can further decompose to H and CS, and CS can react with SH and OH to yield observed CS₂ and COS.

E.J. van Duijn, G. Nienhuis and L.J.F. Hermans

Huygens Laboratory, Leiden University, 2300 RA Leiden, The Netherlands

Rotational-state-dependent cross sections for HF with Ar, H₂, HCl, CH₄ and CH₃ F were measured and the strong J-dependence for dipolar systems compared with a Born approximation treatment.

E.J. van Duijn, R. Nokhai, L.J.F. Hermans, A.Yu. Pankov and S.Yu. Krylov

Huygens Laboratory, Leiden University, 2300 RA Leiden, The Netherlands

Experiments based on tangential momentum accommodation measurements yield information on the rotational- and vibrational-state-dependent molecule-surface interaction.

B. Nagels, L.J.F. Hermans and P.L. Chapovsky

Huygens Laboratory, Leiden University, 2300 RA Leiden, The Netherlands

Under appropriate conditions the ortho-para conversion rate of gaseous CH₃ F is measured to decrease with increasing pressure. This 1/p behavior is interpreted as a manifestation of the Quantum Zeno Effect where the perturbation caused by collisions may be regarded as a measurement.

B. Nagels, P. Bakker, L.J.F. Hermans and P.L. Chapovsky

Huygens Laboratory, Leiden University, 2300 RA Leiden, The Netherlands

The ortho-para conversion rate of ¹² CH₃ F is found to increase as a function of temperature, while that for ¹³ CH₃ F decreases sharply. This is in qualitative agreement with a conversion mechanism based on mixing of states.

Donna J. Garton, Timothy K. Minton^* 

Department of Chemistry and Biochemistry, Montana State University, Bozeman, MT 59717, USA

Michele Alagia, Nadia Balucani, Piergiorgio Casavecchia and Gian Gualberto Volpi

Dipartimento di Chimica, Universitá di Perugia, 06123 Perugia, Italy

The dynamics of initial oxygen-atom reactions at a saturated hydrocarbon surface were studied by directing an O-atom beam at a continuously refreshed liquid squalane surface and monitoring energy and angular distributions of the volatile reaction products.

M. Alagia, N. Balucani, L. Cartechini, P. Casavecchia^*, E.H. van Kleef, G.G.Volpi

Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy

P.J. Kuntz

Hahn-Meitner-Institute für Kernforschung Berlin, D 1000 Berlin, Germany

J.J. Sloan

Department of Chemistry, University of Waterloo, Waterloo, Canada N2L 3G1

M. Alagia, V. Aquilanti, D. Ascenzi, N. Balucani, D. Cappelletti^a, L. Cartechini, P. Casavecchia, F. Pirani, G. Sanchini and G.G. Volpi

Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy

a Istituto per le Tecnologie Chimiche, Università di Perugia, 06125 Perugia, Italy

Supersonic beams of oxygen, nitrogen, and chlorine atoms and of metastable oxygen and nitrogen molecules produced from a high-pressure radio-frequency discharge beam source have been characterized by coupling velocity selection with Stern-Gerlach magnetic analysis.

Anthony J. McCaffery and Ruth J. Wilson

School of Molecular sciences, University of Sussex, Brighton BN19QJ, Sussex, U.K.

A new spectroscopic technique for obtaining state to state angular distributions of molecules in ground states allows comparison of results with molecular beam methods. A good correlation is found. These and previously published scattering angles on a wide range of collision systems all obey a modified Newtonian vector relationship in which the perpendicular component of velocity just opens the channel and the parallel component is scattered. This is termed quantum constrained kinematics since the Newtonian mechanics is constrained by the internal quantum structure of the molecule.

Thomas W.J. Whiteley, Anthony J. McCaffery and K. Truhins

School of Molecular Sciences, University of Sussex, Brighton BN19QJ, Sussex, U.K.

The impulsive collinear collision of an atom and diatom is expressed in the momentum space representation. We find an interesting connection between classical and quantal picture (assuming the diatomic oscillator to be quantised) and a faster convergence in the quantum numerical solution. The representation also provides an analytical approximation for systems initially in their ground states that is analogous to the Franck-Condon overlap integral of spectroscopy.

Didier Lemoine

LDMP, URA 779, Universite de Lille 1, Batiment P5, 59655 Villeneuve d'Ascq, France

Phys. Rev. Lett. (submitted)

Didier Lemoine

LDMP, URA 779, Universite de Lille 1, Batiment P5, 59655 Villeneuve d'Ascq, France

Within an adsorbed hemisphere model one can unambiguously assign the first interference peaks of the exact angular distribution of He scattering from CO on a metal surface, to be gas phase-like features such as rainbow and Fraunhofer diffraction effects.

Physical models often contain adjustable parameters, which must be determined from experimental and/or theoretical considerations. Examples in chemical physics include the determination of potential energy surfaces from either experimental data or ab initio points, the analysis of spectra, and the determination of structural parameters. However, the optimization process is fraught with difficulties, and there is often no formally unique solution: instead, the scientist applies physical insight to discriminate between different possible models, to choose the degree of flexibility to include, and to keep the parameter values within physically sensible limits. Scientists in different fields have evolved their own ways of choosing models and guiding the progress of the optimisation. The purpose of the workshop will be to bring people working on "difficult" optimisation problems in different fields together so that they can pool their expertise and learn from one another's experience. The workshop will run for two and a half days, convening on the evening of Tuesday 24 March and ending at lunchtime on Friday 27 March. There will be about 10 invited speakers. Afternoons will be kept free as far as possible for individual discussions. An online registration form is available at http://www.dur.ac.uk/ dch3njw/form.html

The workshop is sponsored by CCP6, the EPSRC Collaborative Computational Project on Heavy Particle Dynamics. It will be a small meeting, with about 12 invited talks and a poster session. We intend to limit the size to about 30-40 keenly interested participants. The format will be "Gordon Conference style", with sessions in the morning and evening but afternoons free. Invited speakers at the workshop are expected to include:

Robert J. Le Roy (Waterloo), Herschel Rabitz (Princeton), Mark M. Law (Aberdeen), Ian M. Mills (Reading), Anthony J. Stone (Cambridge), Julius Jellinek (Argonne), Joel M. Bowman (Emory), Peter Willett (Sheffield). CCP6 will publish a booklet of short articles by people who attend the workshop, which will be widely distributed free of charge. The booklet will be similar in form to the one on "Fitting Molecular Potential Energy Surfaces", published after an earlier Workshop in the series in 1993. Each participant will be requested to write a short review-style article (400 - 2000 words) outlining their recent work in the area of the workshop. It should be emphasised that the articles are not intended to be abstracts of the talks given at the workshop, but should be much more general. It is intended that the booklet should give an interested reader from rather outside the field a good introduction. The booklet will be edited electronically, in LaTeX, and only email submissions will be accepted. The deadline for receipt of contributions has been extended to 5 January 1998.

Organising committee: Jeremy M. Hutson Markus Meuwly, Andreas Ernesti Nicholas J. Wright

Postal address: Mr. N. J. Wright, Department of Chemistry, University of Durham, Durham, DH1 3LE, England Tel. +44 191 374 3123 FAX +44 191 384 4737

Institute for Molecular Science, Okazaki, Japan, March 25 - 28, 1998.

The Institute for Molecular Science (IMS) has been recognized as a Center of Excellence (COE) officially by The Ministry of Edu- cation, Science, Sports, and Culture of Japan. By the financial support from The Ministry (limited, of course!) we have an opportunity to organize an international symposium within this Japanese fiscal year. Considering the recent remarkable theoretical progress in the basic theory of nonadiabatic transition, quantum chemistry of excited states, and various nonadiabatic dynamics, we have determined the title of the symposium as "Molecular Science of Excited States and Nonadiabatic Transitions". The symposium will be held from March 25(Wed.) through 28(Sat.) in 1998 at The Okazaki Conference Center. Nonadiabatic transition is a very interdisciplinary phenomenon and concept, making an important mechanism of state and/or phase change in various fields of physics, chemistry, and biology. Recent theoretical progress in the related various fields is remarkable, and we think that it is really timely and valuable to organize such a symposium to stimulate interdisciplinary information exchange and discussions and to promote further developments. We would like to cover the following subjects:(1) basic theory of nonadiabatic transition, (2) quantum chemistry of excited states, (3) nonadiabatic molecular processes in gas phase, condensed medium, and biology.

Program details will be provided at a later date. Those who are interested in, please contact Yoshitaka Tanimura or Hiroki Nakamura of Department of Theoretical Studies, IMS.

The University of Nottingham, UK, 15-17 April 1998

The Final Programme, Application Form, Bursary and Registration details for this meeting are now available and can be obtained by

4. XXIII INFORMAL CONFERENCE ON PHOTOCHEMISTRY Pasadena, California USA, May 10-14, 1998

The conference will take place in Pasadena, California, approximately 8 miles northeast of downtown Los Angeles at the Pasadena Center. The Center is a modern conference facility conveniently located near hotels and restaurants. Excursions will be planned to nearby sites of interest including the NASA/Jet Propulsion Laboratory, the new Getty Center, and the Huntington Library and Gardens.

WEB SITE: http://www.cco.caltech.edu/ photons/

June 15-19, 1998, Columbus, Ohio, USA

Executive committee: Terry A. Miller, Chair Frank C. DeLucia Eric Herbst C. Weldon Mathews Russell M. Pitzer

Summer School June 16-25 1998, Jonkerbosch Conference Center, Nijmegen (The Netherlands)

Organizers: Francoise Masnou-Seeuws (Laboratoire Aim Cotton, Orsay, France), W. J. van der ZANDE (FOM Institute, Amsterdam, the Netherlands) and F. Vecchiocattivi (University of Perugia, Italy).

Lecturers who have already accepted to participate include: D. Bassi (Trento), D. Clary (London), T. Slanger (Menlo Park), K. Bergmann (Kaiserslautern), G. Le Bras (Toulouse), W.J. van der Zande (Amsterdam), P.Builtjies (Utrecht), H.J. Loesch (Bielefeld), F. Vecchiocattivi (Perugia), P. Casavecchia (Perugia), A. Orr-Ewing (Bristol), A. M. Wodtke (Santa Barbara), D. Parker (Nijmegen).

Scientific Programme: Chemical reactive and photofragmentation processes will be treated from the molecular point of view, with the aim of providing information on the role of microscopic properties in determining the relationship between structure and chemical as well as photo-reactivity. Laboratory quantum state resolved experiments as well as semi- classical and quantal theory of state-to-state reactions will be lectured upon. Applications are abundantly found in atmospheric sciences: the complex ozone (photo)- chemistry and the ozone hole; the role of photodissociation in protecting the earth from of the UV radiations; the impact of cosmic rays on the composition and temperature of the earth atmosphere. A link will be made towards atmospheric science by discussing rate constant determination and the importance of large chemical-box models of the atmosphere.

Acquafredda di Maratea, Italy, June 20-25, 1998

This conference incorporates the 4th European Conference on Gas-Surface Dynamics and the 3rd European Conference on Lasers in Surface Science. Chairman: Mats Persson (Göteborg), Vice Chairman: Christof Wöll (Bochum)

A central issue in surface science is the identification and description on an atomic level of elementary dynamical processes underlying various surface phenomena in nature. Some typical examples of such phenomena are heterogeneous catalysis, oxidation, friction and wear, and atmospheric reactions on ice surfaces. The study of such processes, which is the theme of this meeting, is now possible thanks to recent advances in our knowledge of the geometric and electronic structure of adsorbates on surfaces and to recent developments of experimental and theoretical approaches to study the dynamics at surfaces. Spectacular examples of these approaches, which also form the basis for this meeting, include on the experimental side state-resolved molecular beam experiments, atomic and molecular manipulation by scanning tunneling microscope, femtosecond laser techniques, and on the theoretical side the developments of reliable total energy calculational schemes based on density functional theory and classical and quantum molecular dynamics calculations.

The meeting will have sessions of talks on: Gas-surface scattering; Reaction dynamics; Photo dynamics and chemistry; Potential energy surfaces; Chemistry on the nanoscale; Cluster deposition, growth and diffusion; Surface reactions and catalysis; New frontiers. Time will be available for presentations to be selected from the participant's abstracts. Poster sessions will be included to which all participants may contribute. There will be a special prize for the best student poster presentation. Applications from young investigators are encouraged and funds are available to subsidize the selected applicants.

Invited speakers who have already accepted to participate include:

Flemming BESENBACHER, Aarhus, Denmark; Wendy BROWN, Cambridge, UK; George DARLING, Liverpool, UK; Gerald DUJARDIN, Orsay, France; Riccardo FERRANDO, Genova, Italy; Jürgen HAFNER, Wien, Austria; Ulrich HÖFER, Garching, Germany; Klaus KERN, Lausanne, Switzerland; Antonello De MARTINO, Palaiseau, France; Gil NATHANSON, Madison, USA; Hrvoje PETEK, Saitama, Japan; Bene POELSEMA, Enshede, Netherlands; Greg SITZ, Austin, USA; Adolf WINKLER, Graz, Austria; Joost WINTTERLIN, Berlin, Germany; Martin WOLF, Berlin, Germany; Igor ZORIC, Göteborg, Sweden

DEADLINE FOR APPLICATION AND ABSTRACTS: MARCH 23, 1998

More details is available at the website of the European Research Network on Dynamics of Gas-Surface Interactions:

and at the ESF website

and in paper form by direct enquiry to our Conference officer below.

University College London, 28-30 June 1998

The workshop covers aspects of molecular quantum states at the dissociation limit and will be held as a satellite meeting to the Faraday Discussion No: 110 on Chemical Reaction Theory at University of St Andrews on 1-3 July 1998. The study of vibrational states and resonances in molecules near dissociation provides an important link between high resolution spectroscopy and reaction dynamics. Recently, there have been a number of exciting developments in the theory of these states and many of these will be reviewed at the workshop.

The workshop will be held on 28-30 June 1998 at University College London and is sponsored by CCP6, the EPSRC Collaborative Computational Project on Heavy Particle Dynamics. It will consist of 6 invited talks and a number of shorter oral presentations. Sessions will commence at 9am Monday, 29 June 1998 and the workshop will end at lunchtime on Tuesday, 30 June 1998. Participants will be accommodated in Ramsay Hall and the Scientific Sessions will be held in the Chemistry Department Lecture Theatre.

INVITED SPEAKERS: W.H. Miller, University of California, USA; D.G. Truhlar, University of Minnesota, USA; J.M. Bowman, Emory University, USA; H.S. Taylor, University of Southern California, USA; J.Z.H. Zhang, New York University, USA; A. Carrington, University of Southampton, UK;

FURTHER INFORMATION & REGISTRATION: URL: www.tampa.phys.ucl.ac.uk/mqsd

CONTACT ADDRESS: CCP6 Workshop, c/o Prof. J. Tennyson, Department of Physics & Astronomy, University College London, Gower Street, London WC1E 6BT, UK

ORGANISING COMMITTEE: D.C. CLARY, Department of Chemistry, UCL; J. TENNYSON, Department of Physics & Astronomy, UCL; R. PROSMITI, Department of Physics & Astronomy, UCL

The 1998 Gordon Research Conference on Atomic and Molecular Interactions will be held June 28-July 3, at Colby-Sawyer College in New London, New Hampshire.

For additional information, see the GRC web site:

Application for the conference may be made in the following ways:

1. use the GRC web site given above (this is the easiest way!)

3. by snail mail, write to: Gordon Research Conferences, University of Rhode Island, P.O. Box 984, West Kingston, RI 02892-0984 USA Please register early!!

10. Faraday Division, Royal Society of Chemistry - Faraday Discussion 110 " CHEMICAL REACTION THEORY" University of St Andrews, Scotland, 1-3 July 1998

CALL FOR ABSTRACTS

This will be the first Faraday Discussion devoted purely to the theory of chemical reactions, one of the most rapidly developing areas of theoretical chemistry. Predictions on the dynamics of the reactions of small molecules can now be as reliable as experimental measurements and the accuracy of calculations on more complicated problems ranging from reactions of organic molecules to reactions on surfaces and in solution is improving at a very fast pace.

The committee specially welcomes theoretical or computational papers in the following areas:

* ab initio calculation of accurate potential energy surfaces for chemical reactions

* scattering theory for the accurate treatment of the reactions of small molecules

* extension of theory to dynamics and kinetics of larger molecules

* reactions of molecules on solid surfaces and in solution.

Department of Chemistry of the University, Perugia, Italy, 10-13 July, 1998

The University of Queensland (St Lucia Campus), Brisbane, Queensland, Australia, 11-16 July, 1998

The second RACI (Royal Australian Chemical Institute) Conference on Physical Chemistry (CPC'98) will be held in Brisbane at the St Lucia campus of the University of Queensland from 11th-16th July, 1998. This follows the highly-successful first Conference (ANU, January 1995), and like the earlier conference will seek to provide a broad coverage of contemporary research topics in Physical Chemistry. Conference accomodation will be available at St. John's College on the St. Lucia campus.

Confirmed plenary speakers for the conference are: K. Balasubramanian, Arizona State University, U.S.A.; L. Butler, University of Chicago, U.S.A.; I.-C. Chen, National Tsing Hua University, Taiwan; M. Gruebele, University of Illinois, U.S.A.; N. Handy, University of Cambridge, U.K.; P. Housten, Cornell University, U.S.A.; W.C. Lineberger, University of Colorado, U.S.A.; K. Liu, Institute of Atomic and Molecular Sciences, Academia Sinica, Taiwan.; N. Makri, University of Illinois, U.S.A.; D. Manolopoulos, Oxford University, U.K.; S. Okazaki, Tokyo Institute of Technology, Japan.; V. Vaida, University of Colorado, U.S.A.

Organizing committee: Dr Sean Smith (University of Queensland), Professor A. Haymet (University of Sydney) and Dr S. Kable (University of Sydney).

13. ECAMP VI - The Sixth European Conference on Atomic and Molecular Physics Siena - Italy, 14-18 July, 1998

FIRST ANNOUNCEMENT

The Sixth European conference organized by the Atomic and Molecular Physics Division of the European Physical Society will be held in Siena (Italy) from 14th to 18th July, 1998.

Abstracts and accomodation reservations will be due by 1st March 1998.

Scientific Secretariat: V. Biancalana, E. Mariotti fax:39-577-298297

Organizing Secretariat: fax:39-577-298134

Further information can be found at the Conference Web page:

Université de Provence, Marseille, France July 26 - 31, 1998

We would like to take the opportunity of the forthcoming RGD Symposium to try to gather together again the MB people and the RGD people, as in the past decades. Information is available using the Web: http://www.cnrs-bellevue.fr/ rgd

The University of British Columbia Vancouver, Canada, August 2 - 7, 1998

Chairmen: Grenfell Patey (University of British Columbia), Tom Ziegler (University of Calgary).

Deadline for Abstracts June 1,1998.

16. ICAP 16 University of Windsor, August 3 - 7, 1998

The 16th International Conference on Atomic Physics (ICAP) will be held at the University of Windsor, August 3 - 7, 1998. The conference will feature an outstanding program of invited papers covering the properties of atoms and their interactions with light. Especially important are the remarkable advances in lasers and laser techniques for precision measurement, the cooling and trapping of atoms, atom optics, and the use of these techniques for both fundamental measurements and technological applications. The Conference will feature a special Nobel Symposium on Cooling and Trapping. There will also be poster sessions for contributed papers.

Alternatively, send a request for a hard copy of the registration form and other literature to icap@uwindsor.ca.

Gordon Drake, Chair, ICAP Local Organizing Committee, Department of Physics, University of Windsor, Windsor, Ontario N9B 3P4, CANADA.

17. PRAHA98, 15th INTERNATIONAL CONFERENCE ON HIGH RESOLUTION MOLECULAR SPECTROSCOPY Prague, Czech Republic, August 30 - September 3, 1998

You should preregister before January 1, 1998.

INVITED SPEAKERS:

LINDA R. BROWN, Jet Propulsion Laboratory, Pasadena, California, U.S.A. Laboratory spectroscopy for planetary remote sensing. HANS BUERGER, Bergische Universitaet - GH Wuppertal, Wuppertal, Germany Detecting spectra of new molecules: synergism with theory. ALAN CARRINGTON, University of Southampton, Southampton, UK. Microwave spectroscopy at the dissociation limit. ROBERT F. CURL, Rice University, Houston, Texas, U.S.A. The fullerenes from the viewpoint of thirteen years. HAUKE HARDER, Universitaet Kiel, Kiel, Germany. Multiple fitting of perturbation-allowed rotational spectra of symmetric top molecules. MARTINA HAVENITH-NEWEN, Universitaet Bonn, Bonn, Germany. Infrared spectroscopy of van der Waals clusters. FRANCOIS HERLEMONT, Universite des Sciences et Technologies de Lille, Lille, France. High resolution spectroscopy with a tunable sideband CO₂ laser. BRIAN J. HOWARD, Oxford University, Oxford, UK High resolution spectroscopic studies of open-shell van der Waals complexes: a sensitive probe of molecular interactions. JAN MAKAREWICZ, Adam Mickiewicz University, Poznan, Poland Quantum mechanical and semiclassical description of ro-vibrational dynamics of floppy molecules. TAKESHI OKA, University of Chicago, Chicago, Illinois, U.S.A. High resolution infrared spectroscopy in molecular astrophysics: Observation of H₃⁺ in various astronomical objects. TREVOR J. SEARS, Brookhaven National Laboratory, Upton, New York, U.S.A. Transient frequency modulation spectroscopy of molecular free radicals. MIKHAIL Yu. TRETYAKOV, Institute of Applied Physics, Russian Academy of Sciences, Nizhnii Novgorod, Russia. Spectroscopy in the terahertz region: new developments of experimental techniques.

The conference will be held in Prague-Troja [approx. 5 km north of Wenceslas Square and less than 1 km from the Metro (subway/underground) station Nadrazi Holesovice], in buildings of the Charles University. The local organization will be undertaken by the J. Heyrovsky Institute of Physical Chemistry in the Academy of Sciences of the Czech Republic, Prague. In 1998, the Charles University celebrates the 650th anniversary of its foundation on April 7th, 1348, and the PRAHA98 meeting will form part of this celebration.

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:

Observation, measurement, and analysis of high resolution rotational, vibrational, or electronic spectra of molecules (radicals, ions, complexes, clusters,...) in the gas phase or in matrices.

Experimental techniques for observing such spectra.Theory assisting the prediction, simulation, and interpretation of them. 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.

Deadline for final registration and submission of abstracts: May 1st 1998.

Deadline for final reservation of accommodations: May 1st 1998 The conference has a home page on the World Wide Web with URL

ftp server: ----------- The conference has an ftp server at

wcpj2.chemie.uni-wuppertal.de (132.195.9.35)

Use "ftp" or "anonymous" as user id and enter your complete e-mail address as password. The conference files are in the directory pub/praha98. The ASCII file read.me gives a list of the available files and describes their contents.

Preregistration: You should preregister (i.e., signal your intent to participate in the conference and/or request the second circular) before January 1st 1998. We would much prefer you to use the fill-out-form of our WWW home page for preregistration. This is not only convenient for you, it also represents by far the easiest way for us to process your data.

18. MOLEC XII Conference Bristol, UK, 6-11 September 1998

Preliminary announcement

The Web page will be updated periodically as the program is finalised. Professor J.C. Polanyi has agreed to give a keynote lecture at the conference.

19. 15th International Symposium on Gas Kinetics Bilbao, Spain, 6-10 September 1998.

20. THE SIXTH BRIJUNI CONFERENCE: END OF CENTURY STATE OF SCIENCE Brijuni (Brioni) Island, Croatia, 7-11 September 1998

Assisi, Italy, 20-25 June, 1999

Piergiorgio Casavecchia (Chair) and Antonio Laganà (Co-Chair).

Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy.

A Web-page is being prepared at the URL address:

Split Rock Resort in Lake Harmony, Pennsylvania, USA, July 18-23, 1999

James J. Valentini, Chair, 1999 Dynamics of Molecular Collisions Conference

* ab initio calculation of accurate potential energy surfaces for the chemical reactions.

* Scattering theory for the accurate treatement of small molecule reactions.

* Extensions of the theory for understanding the dynamics and kinetics of large molecules.

* reactions of molecules on solid surfaces.

* reactions of molecules in solution.

Further information from:

Professor J. N. L. Connor, Departement of Chemistry,

University of Manchester, Manchester M13 9PL, England.