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MDN is an informal newsletter of coming attractions and current events in the world of reaction dynamics and associated phenomena. It is produced without profit through the support of its subscribers^* and patrons. Please renew your subscription by using the form at the bottom of this page.
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Send all material for issue 82 to Prof. Roger W. Anderson (You are encouraged to use electronic mail: ANDERSO@CATS.UCSC.EDU). (Please keep line length less than 75 characters.) Editing time will be saved if submissions correspond to the formats found in this issue (#81). The closing date for issue number 82 is April 1, 1996. ^*1996 Calendar-Year subscription for MDN, (six issues). North America: ($20/year US currency) : Your check for one or more years should be paid out to The Regents of the University of California. Send it to Roger W. Anderson, and include your name, address, and optional information like email addresses and FAX numbers. Elsewhere: Your check for the equivalent of US $20/year in any convertible currency should be paid out and sent to Prof. V. Aquilanti. Amount enclosed Name: Address: Electronic Mail Address (optional): WWW Address (optional): Fax Number (optional): Delivery Method: Hardcopy ______Email(PostScript) _____Email(LaTeX) _____Mosaic ____
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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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The University of Hong Kong, Department of Chemistry Applicants are invited for a Lectureship position in Physical Chemistry, tenable from July 1996. Applicants should have a Ph.D., relevant teaching and research experience, and be able to contribute to postgraduate as well as undergraduate teaching in the Faculty. Applicants should be able to teach basic and advanced chemistry courses to students majoring both in Chemistry and in other science-based programmes, and to conduct an independent programme of research. Preference will be given to candidates with research interests in theoretical chemistry or chemical dynamics, or related to spectroscopy or mass spectrometry. Information of the department can found in http://www.hku.hk Applications and enquiries can be made through the Appointments Unit, Registry, The University of Hong Kong, Hong Kong, Pokfulam Road, fax: (852) 2559 2058. email: apptunit@reg.hku.hk.
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.
UNIVERSITY OF ZÜRICH, Physical Chemistry Laboratories- Applications are invited for two post-doctoral positions in the areas of (1) photofragment translational spectroscopy and gas-liquid surface scattering, (2) surface science of LAE-produced thin films, and (3) quantum beat and time-resolved double-resonance spectroscopy. The appointments are for between one and two years, to start at the beginning of 1996 or later. Salaries will be paid by the Swiss National Foundation. The PTS project concentrates on reactive scattering off liquid surfaces of organic and inorganic materials, while the surface science group is investigating reaction mechanisms involved in the production of novel optical and electronic materials by laser ablation in conjunction with a pulsed reactive gas source. The QBS group is involved in the spectroscopy and dynamics of radicals and ground state dynamics of gas-phase species (for further information, see also world-wide web address http://www.unizh.ch/pci). Applicants should send a curriculum vitae and the names of two referees to Prof. J.R. Huber, Physikalisch-Chemisches Institut der Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland. FAX: +41 (0)1 362 0139; e-mail: JRHUBER@PCI.UNIZH.CH.
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
Sensitivity of Molecular Dynamic Unimolecular Rate Calculations to Defects in the Potential Energy Surface J. Chem. Soc., Faraday Transactions DeLin Shen and Huw O. Pritchard*, Department of Chemistry, York University, Downsview, Ontario, Canada M3J 1P3
Real reasons for failure to calculate acceptable rate constant for CH_3NC -> CH_3CN reaction.
Dissociation of aliphatic hydrocarbons by controlled electron impact: Vibrational and rotational energy distributions of the excited CH radicals. Chem. Phys. Manabu Tokeshi, Keiji Nakashima and Teiichiro Ogawa Dept. Molec. Sci. Tech., Kyushu University, Kasuga-shi, Fukuoka 816, JAPAN
Vibrational and rotational distributions of CH(A) varied with the incident energy of electrons, and indicated existence of three components.
Dissociative excitation of aliphatic hydrocarbons (C_2H_2n:n=1,2,3) by fast argon ion impact: Rovibrational distribution of CH(A^2Delta) Chem. Phys. Manabu Tokeshi, Keiji Nakashima and Teiichiro Ogawa Dept. Molec. Sci. Tech., Kyushu University, Kasuga-shi, Fukuoka 816, JAPAN
Vibrational and rotational distributions of CH(A) produced in Ar^+ - C_2H_2, C_2H_4 and C_2H_6 collisions were similar to those obtained in electron impact.
Inhomogeneous Localization of Polar Eigenmodes in Fractals Physical Review B (Brief Reports) Mark I. Stockman, Lakshmi N. Pandey and Thomas F. George*, Departments of Chemistry and Physics, Washington State University, Pullman, WA 99164-1046
Similar to the multifractality, eigenmodes at a given frequency cannot be characterized by a single localization radius, but rather by a continuum of radii distributed between some minimum length and the total size of the clusters. The intensity-correlation function of the eigenmodes scales in the intermediate region of distances, and the index found suggests an essential singularity of the eigenmodes at small scales.
Nonlinear Aspects of Laser-Driven Oxide Deposition Applied Surface Science Robert Vajtai, Csaba Beleznai, Laszlo Nanai, Zoltan Gingl and Thomas F. George*, Departments of Chemistry and Physics, Washington State University, Pullman, WA 99164-1046
Temperature variations in time of irradiated metallic samples are recorded with a home-built-PC based system capable of evaluating the absorptivity variation function from recorded data, where measurements are carried out on metals such as vanadium, nickel, tantalum and cobalt at various experimental conditions (power of irradiation, times of exposure, sample measures, etc.).
Nonreactive atom/molecule-surface scattering within the finite basis wave packet method Comput. Phys. Commun. (submitted) Didier Lemoine LDMP, URA 779, UST Lille, Batiment P5, 59655 Villeneuve d'Ascq, France
Semiclassical analysis of resonance state induced by a conical intersection J. Chem. Phys. Chaoyuan Zhu, Evgueni E. Nikitin and Hiroki Nakamura^* Division of Theoretical Studies, Inst. for Molecular Science, Myodaiji, Okazaki 444, Japan.
Key words: conical intersection, resonance positions and widths, semiclassical theory
On the multiple peaks in charge-transfer probability versus laser frequency in the theory of laser assisted surface ion neutralization Prog. in Surface Science. Frank O. Goodman and Hiroki Nakamura^* Division of Theoretical Studies, Inst. for Molecular Science, Myodaiji, Okazaki 444, Japan.
Key words: semiclassical theory for LASIN, electronic hopping potential model, suggestion of experiment.
Superexcited states of CO near the first ionization threshold Chem. Phys. Lett. Miyabi Hiyama and Hiroki Nakamura^* Division of Theoretical Studies, Inst. for Molecular Science, Myodaiji, Okazaki 444, Japan.
Key words: first and second kinds of superexcited states, quantum defects MQDT analysis.
Characteristics and dynamics of superexcited states of CO in "Dissociative Recombination: Theory, Experiment and Application" (World Scientific) Miyabi Hiyama and Hiroki Nakamura^* Division of Theoretical Studies, Inst. for Molecular Science, Myodaiji, Okazaki 444, Japan.
A general method to analyze characteristics and dynamics of superexcited states of diatomic molecules.
Coalescence Reactions in Laser-Induced Fullerene Desorption: The Role of Fragments Z. Phys. D R. Mitzner, B. Winter, Ch. Kusch, E. E. B. Campbell and I.V. Hertel^* Max-Born-Institut for Nonlinear Optics and Short Pulse Spectroscopy, Postfach 1107, Rudower Chaussee 6, 12474 Berlin, Germany
Coalescence reactions of C_60 molecules during the laser desorption from fullerene thin films have been investigated using nanosecond and picosecond laser pulses in order to directly identify the primary reactions steps. Reflectron time-of flight (RETOF) mass spectroscopy was used to obtain the mass and velocity distribution of the desorbed ions. The coalescence products are seen to be formed predominantly in collisions between fragment ions and C_60.
Direct observation of Coherent Medium Response Under The Condition of Two-Photon Excitation of Krypton by Femtosecond UV-Laser Pulses Phys. Rev. Lett., submitted O. Kittelmann, J. Ringling, A. Nazarkin, G. Korn, I.V. Hertel^* Max-Born-Institut for Nonlinear Optics and Short Pulse Spectroscopy, Postfach 1107, Rudower Chaussee 6, 12474 Berlin, Germany
Coherent Rabi oscillations and subsequent phase relaxation of the excitation were observed under the condition of two-photon resonant interaction of Kr atoms with intense femtosecond 193-nm laser pulses. The coherent dynamics of the atomic transition exposed to an intense field was resolved using the techniques of fs-pulse four-wave mixing probe pulses significantly shorter than the pump pulses.
C_60^+ ions in collisions with crystalline surfaces: Kinematics, dynamics and rainbows Internat. J. of Mod. Phys. B Th. Lill., H.-G. Busmann, F. Lacher, I.V. Hertel^* Max-Born-Institut for Nonlinear Optics and Short Pulse Spectroscopy, Postfach 1107, Rudower Chaussee 6, 12474 Berlin, Germany
Collisions of C_60^+ ions with surfaces of highly oriented pyrolytic graphite (HOPG), diamond (111) and heteroepitaxial fullerite films on mica in the impact energy range between 100 and 1500 eV are studied by mass, energy, and angle resolved time-of-flight mass spectrometry. For the graphite and diamond surfaces, inelastic scattering has been observed. An analysis of the velocity dependence of the scattered ions reveals that the normal and tangential component of the ion velocity have different significance for the collision dynamics.
Generation of broadly tunable femtosecond VUV pulses Optic Letters, submitted O. Kittelmann, J. Ringling, A. Nazarkin, I.V. Hertel^* Max-Born-Institut for Nonlinear Optics and Short Pulse Spectroscopy, Postfach 1107, Rudower Chaussee 6, 12474 Berlin, Germany
Tunable femtosecond VUV radiation in the range wD =102-124 nm has been generated by twophoton resonant and near resonant four-wave difference frequency mixing (wD =2wp-wI) in krypton and argon using intense 250 fs ArF laser pulses (wp) and tunable femtosecond signal and idler pulses (wI) generated by an optical parametric generator.
Collision Energy Dependence of Molecular Fusion and Fragmentation in C_60^+ + C_60 Collisions Phys. Rev. Lett, submitted F. Rohmund and E. E. B. Campbell^*, O. Knospe, G. Seifert and R. Schmidt Max-Born-Institut for Nonlinear Optics and Short Pulse Spectroscopy, Postfach 1107, Rudower Chaussee 6, 12474 Berlin, Germany
Interactions between systems with a large but finite number of degrees of freedom play an important role in many branches of physics ranging from nuclear collisions to collisions between galaxies. In this letter we report the first experimental collision energy dependence of the fusion cross section for atomic cluster-cluster collisions (CCC) and compare the results with quantum molecular dynamics (QMD) calculations and a phenomenological fusion model. In addition, we discuss the similarities and difference to nuclear heavy ion collisions (HIC).
Increasing cost of pentagon adjacency for larger fullerene Chem. Phys. Lett. E. E. B. Campbell, P.W. Fowler^*, D. Mitchell and F. Zerbetto Department of Chemistry, University of Exeter, Stocker Road, Exeter EX4 4QD UK.
The cost of a pentagon adjacency in a fullerene cage grows linearly from 72 kJ*mol^-1 for C_30 to 111 kJ*mol^-1 for C_60, according to systematic QCFF/PI model calculations on a set of 2624 structural isomers.
Internal Energy Dependence of the Fragmentation Patterns of C_60 and C_60^+ Chem. Phys. Lett, submitted E.E.B. Campbell^*, T. Raz and R.D. Levine Max-Born-Institut for Nonlinear Optics and Short Pulse Spectroscopy, Postfach 1107, Rudower Chaussee 6, 12474 Berlin, Germany
The simplest statistical theory in which the mass spectral fragmentation pattern is governed by the mean energy is applied to fragmentation of C_60^+ and C_60. The results are compared with experimental fragmentation spectra obtained in collisions between C_60^+ and agreement is found for the energy dependence of the fragmentation pattern. The appearance energies of the fragments and their temperatures are in excellent quantitative agreement with the experimental results. Laser-Induced Damage in SiO_2 and CaF_2 with Picosecond and Femtosecond Laser Pulses Appl. Phys. A H. Varel, D. Ashkenasi, A. Rosenfeld, R. Herrmann, F. Noack and E.E.B. Campbell^* Max-Born-Institut for Nonlinear Optics and Short Pulse Spectroscopy, Postfach 1107, Rudower Chaussee 6, 12474 Berlin, Germany
Single and multiple shot damage threshold and plasma emission threshold for fused silica and CaF_2 are reported for 790 nm photons as a function of laser pulse width (190 fs - 4.5 ps). The results are compared with single shot plasma emission measurements and with multiple shot damage measurements. Both the damage threshold and the plasma emission threshold are shown to decrease with decreasing pulse width over the entire pulse width range investigated.
Dynamics of Hydrogen Bonding and Energy Transfer in Matrix-assisted Laser Desorption Chem. Phys. Lett. Akos Bencsura and Akos Vertes^* Department of Chemistry, The George Washington University, Washington, D.C. 20052
A molecular dynamics simulation of matrix-assisted laser desorption is presented for host and guest particles with internal structure. The laser induced phase transition is modeled in a hemispherical volume of pyridine-3-carboxylic acid matrix seeded with a leucine enkephalin guest molecule. Following an instantaneous temperature jump to 1500 K, representing the laser excitation, the network of hydrogen bonds is disrupted in approximately 3 ps. After a 0.7 ps segregation period, the guest molecule is entrained by the evaporating matrix molecules. The guest lift-off velocity is estimated at 156 m/s, a value about a factor of two lower than measured for neutral matrix molecules in similar systems.
Role of Intersystem Crossing in the Dynamics of the O(^3P)+C_2H_5I Reaction J. Phys. Chem. J.J. Wang, D.J. Smith and R. Grice Chemistry Department, University of Manchester, Manchester, M13 9PL, UK
Reactive scattering of O atoms with C_2H_5I molecules shows reaction via a long-lived complex leading to both IO and HOI products. This is attributed to intersystem crossing from the triplet surface to a singlet OIC_2H_5 intermediate which can form HOI+C_2H_4 via a five membered ring transition state.
Predissociation of HONO upon excitation into the S_1 state: An ab initio and dynamics study Journal of Chemical Physics R. Cotting and J. Robert Huber^*
3D-calculations using the CASPT2 method: Absorption spectrum of HONO, fragment state distributions of NO and OH, lifetimes and partial cross sections.
Probing curve crossing by wavelength dependent recoil anisotropy: The photodissociation of CF_3I at 275 - 303 nm studied by photofragment translational spectroscopy Journal of Physical Chemistry A. Furlan, T. Gejo and J. Robert Huber^* Physikalisch-Chemisches Institut der Universität Zürich Winterthurerstrasse 190, CH-8057 Zürich, Switzerland
Excitation wavelength dependence of the fragment recoil anisotropies of I and I* and of the I/I* ratio.
Geometric Phase Effects in H + O_2 Scattering. I. Surface Function Solutions in the Presence of a Conical Intersection J. Chem. Phys. Brian Kendrick^* and Russell T Pack Theoretical Division (T-12, MS-B268) Los Alamos National Laboratory, Los Alamos, New Mexico 87545
The general vector potential (gauge theory) approach for including geometric phase effects in accurate 3D quantum scattering calculations in hyperspherical coordinates is presented and used to obtain the relevant surface functions for HO_2.
Geometric Phase Effects in H + O_2 Scattering. II. Recombination Resonances and State-to-State Transition Probabilities at Thermal Energies J. Chem. Phys. Brian Kendrick^* and Russell T Pack Theoretical Division (T-12, MS-B268) Los Alamos National Laboratory, Los Alamos, New Mexico 8754
Accurate 3D quantum scattering calculations for low-energy (thermal) H+O_2 collisions which include geometric phase effects due to the C_2v conical intersection show significant shifts in the resonance energies and lifetimes, and significant changes in the state-to-state transition probabilities.
Pseudospectral calculation of near-dissociative local mode states for the bifluoride anion HF_2^- J. Chem. Phys. 103 9705 (1995) M. J. Bramley, G. C. Corey, and I. P. Hamilton^* Department of Chemistry, Wilfrid Laurier University, Waterloo, Ont. N2L 3C5 Canada
Using a recently reported global potential energy surface, we calculate all vibrational levels of the HF_2^- anion up to the dissociation threshold. We focus on nearly degenerate pairs of symmetric and antisymmetric levels lying close to the dissociation energy.
Anomalous symmetries of the rovibrational states of HO_2: Consequences of a conical intersection J. Chem. Phys. 103 3864 (1995) V. J. Barclay, Christopher E. Dateo, I. P. Hamilton^*, Brian Kendrick, Russell T Pack, and David W. Schwenke Department of Chemistry, Wilfrid Laurier University, Waterloo, Ont. N2L 3C5 Canada
The geometric phase arising from a conical intersection of the lowest potential energy surfaces of HO_2 causes its bending vibrational wave functions to be double-valued, which enables them to be locally symmetric on one side of the intersection and locally antisymmetric on the other.
Theoretical study of Fermi resonance in the vibrational spectrum of HO_2 J. Chem. Phys. 103 2834 (1995) V. J. Barclay, and I. P. Hamilton^* Department of Chemistry, Wilfrid Laurier University, Waterloo, Ont. N2L 3C5 Canada
Vibrational wavefunctions which couple to produce Fermi resonance in HO_2 are decoupled using a visual "morphing'' technique, which permits both coefficients and energy shifts to be determined.
FEMTOCHEMISTRY Ultrafast Chemical and Physical Processes in Molecular Systems Proceedings of Femtochemistry: The Lausanne Conference Lausanne, Switzerland 4 - 8 September 1995 edited by Majed Chergui, Universite de Lausanne, Switzerland 700pp (approx.) Pub. date: Spring 1996, 981-02-2514-8 US$98 =A369 - Publisher: World Scientific Publishing Co. Pte. Ltd. Block 1022 Tai Seng Avenue #05-3520 Singapore 534415 Republic of Singapore Tel: 65-382-5663, Fax: 65-382-5919 Internet e-mail: worldscp@singnet.com.sg
This book highlights the latest experimental and theoretical developments in the field of femtochemistry, with papers describing the physics and chemistry of ultrafast processes in small molecules, complex molecular systems, clusters, biological systems, solids, matrices, liquids and at surfaces and interfaces. The recent developments in frequency-domain studies of femtodynamics are also presented. In addition, the latest achievements in femtosecond control of chemical reactions are presented, together with the newest techniques in real-time probing of reactions such as ultrafast x-ray or electron diffraction. The papers are rich in references giving a clearcut state-of-the-art of the topics being discussed. The book should be a valuable tool to all persons in the field and to young scientists.
Contributors include: A H Zewail, J Jortner, V S Letokhov, J Manz, R S Berry, C Wittig, K B Eisenthal, A W Castleman Jr., J T Hynes, W H Gadzuk, R Kosloff, S Mukamel, K R Wilson; G Fleming, D Wiersma, K Yoshihara, V Sundström, A Apkarian, N Scherer, A Myers, R Schinke, J R Huber, R B Gerber, G Gerber and P M Champion.
Readership: Chemists, physicists, biophysicists and materials scientists.
ION TRAPS Pradip K. Ghosh - Indian Institute of Technology, Kanpur Publisher: Clarendon Press, Oxford, 1995
From the Preface: "...The aim of the presentation is to present the principles of confinement both quantitatively and qualitatively, and to indicate the types of possible applications through the description of some representative experiments, along with a mention of other work in the same area. Emphasis is placed on the range of applications so that the reader is able to perceive the full potential of the technique. The book should provide a broad overview of the entire field for professionals in the physical sciences. It can also be used as a text for a one-semester course on ion traps at senior undergraduate and beginning graduate levels...''
