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Advances in Chemical Reaction Dynamics PDF

607 Pages·1986·26.724 MB·English
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Advances in Chemical Reaction Dynamics NATO ASI Series Advanced Science Institutes Series A series presenting the results of activities sponsored by the NATO Science Committee, which aims at the dissemination of advanced scientific and technological knowledge, with a view to strengthening links between scientific communities. The series is published by an international board of publishers in conjunction with the NATO Scientific Affairs Division A Life Sciences Plenum Publishing Corporation B Physics London and New York C Mathematical D. Reidel Publishing Company and Physical Sciences Dordrecht, Boston, Lancaster and Tokyo D Behavioural and Social Sciences Martinus Nijhoff Publishers E Engineering and The Hague, Boston and Lancaster Materials Sciences F Computer and Systems Sciences Springer-Verlag G Ecological Sciences Berlin, Heidelberg, New York and Tokyo Series C: Mathematical and Physical Sciences Vol. 184 Advances in Chemical Reaction Dynamics edited by Peter M. Rentzepis University of California, Department of Chemistry, Irvine, California, U.S.A. and Christos Capell os Energetics and Warheads Division, Armament Engineering Directorate, US Army Armament Research, Development and Engineering Center, Dover, New Jersey, U.S.A. D. Reidel Publishing Company Dordrecht / Boston / Lancaster / Tokyo Published in cooperation with NATO Scientific Affairs Division Proceedings of the NATO Advanced Study Institute on Advances in Chemical Reaction Dynamics Iraklion, Crete, Greece 25 August-7 September 1985 Library of Congress Cataloging in Publication Data NATO Advanced Study Institute on Advances in Chemical Reaction Dynamics (1985 , Crete) Advances-in chemical reaction dynamics. (NATO ASI series. Series C, Mathematical and physical sciences; vol. 184) "Proceedings of the NATO Advanced Study Institute on Advances in Chemical Reaction Dynamics,lraklion, Crete, Greece, 25 August-7 September, 1985" "Published in cooperation with NATO Scientific Affairs Division." Includes index. 1. Chemical reaction, Rate of- Congresses. 2. Chemical reaction, Conditions and LawS-Congresses. I. Rentzepis, Peter M., 1934- . II. Capellos, Christos. III. Title. IV. Series: NATO ASI series. Series C, Mathematical and physical sciences; vol. 184. QD502.N365 1985 541.3'94 8~17441 ISBN-13: 978-94-0 I 0-8604-2 e-ISBN -13: 978-94-009-4734-4 DOT: 10.1007/978-94-009-4734-4 Published by D. Reidel Publishing Company P.O. Box 17, 3300 AA Dordrecht, Ho"and Sold and distributed in the U.S.A. and Canada by Kluwer Academic Publishers, 101 Philip Drive, Assinippi Park, Norwe", MA 02061, U.S.A. In a" other countries, sold and distributed by Kluwer Academic Publishers Group, P.O. Box 322, 3300 ,A,H Dordrecht, Ho"and D. Reidel Publishing Company is a member of the Kluwer Academic Publishers Group A" Rights Reserved © 1986 by D. Reidel Publishing Company, Dordrecht, Ho"and. Softcover reprint of the hardcover 1st edition 1986 No part of the material protected by this copyright notice may be reproduced or utilized in any form or by any means, electronic or mechanical, including photocopying, recording or by any information storage and retrieval system, without written permission from the copyright owner. TABLE OF CONTENTS PREFACE ix ACKNOWLEDGMENTS x TRANSLATIONAL ENERGY RELEASE IN THE PHOTODISSOCIATION OF AROMATIC MOLECULES R. Bersohn THE STRUCTURE OF THE TRANSITION STATE 21 AS INFERRED FROM PRODUCT STATE DISTRIBUTIONS R. Bersohn STUDIES OF RAPID INTRAMOLECULAR AND 41 INTRAIONIC DYNAMIC PROCESSES WITH TWO-COLOR PICOSECOND LASERS AND MASS SPECTROMETRY D.A. Gobeli, J.S. Simon, D.M. Szaflarski, and M.A. EI-Sayed DETECTION OF DIPOLAR CONTRIBUTION TO THE 57 MECHANISM OF THE TRIPLET-TRIPLET ENERGY TRANSFER PROCESS IN MOLECULAR SOLIDS J.R. Morgan, H.S. Niederwald, and M.A. EI-Sayed GAS PHASE CHAIN POLYMERIZATION 71 H. Reiss COMMENTS ON CLUSTERS IN BEAMS, SPECTROSCOPY, 115 AND PHASE TRANSITIONS H. Reiss ENERGY TRANSFER IN COLLISIONS OF POSITIVE 135 HALOGEN IONS WITH RARE GAS ATOMS M. Hotokka, B. Roos, K. Balasubramanian, R.B. Sharma, N.M. Semo, and W.S. Koski vi TABLE OF CONTENTS CORRELATIONS IN PICOSECOND PULSE SCATTERING: 145 APPLICATIONS FOR FAST REACTION DYNAMICS B. Van Wonterghem and A. Persoons PICOSECOND TRANSIENT RAMAN STUDIES: 151 TECHNIQUE AND APPLICATIONS J.B. Hopkins and P.M. Rentzepis PICOSECOND SPECTROSCOPY OF IRON PORPHYRINS 165 AND HEMOPROTEINS K.D. Straub and P.M. Rentzepis INTERMOLECULAR PROTON TRANSFER 171 D. Huppert and E. Pines MOLECULAR DYNAMICS OF LIQUID PHASE REACTIONS 179 BY TIME-RESOLVED RESONANCE RAMAN SPECTROSCOPY G.H. Atkinson HIGH SENSITIVITY, TIME-RESOLVED ABSORPTION 207 SPECTROSCOPY BY INTRACAVITY LASER TECHNIQUES G.H. Atkinson DYNAMICS OF EXCITED STATES OF AN ATOM 229 INTERACTING WITH STRONG LASER FIELDS C. Mavroyannis DYNAMICS OF EXCITED STATES OF TWO IDENTICAL 251 ATOMS INTERACTING WITH STRONG LASER FIELDS C. Mavroyannis STIMULATED ONE-PHOTON AND MULTIPHOTON 267 PROCESSES IN STRONGLY DRIVEN MULTILEVEL ATOMIC SYSTEMS C. Mavroyannis AB-INITIO MULTIREFERENCE DETERMINANT 289 CONFIGURATION INTERACTION (MRD-CI) AND CASSCF CALCULATIONS ON ENERGETIC COMPOUNDS J.J. Kaufman, P.C. Hariharan, s. Roszak, C. Chabalowski, M. van Hemert, M. Hotokka, and R.J. Buenker CRYSTAL STRUCTURES OF ENERGETIC COMPOUNDS: 311 AB-INITIO POTENTIAL FUNCTIONS AND AB-INITIO CRYSTAL ORBITALS J.J. Kaufman, P.C. Hariharan, S. Roszak, J.M. Blaisdell, and A.H. Lowrey TABLE OF CONTENTS vii THEORETICAL STUDIES OF THE C4 MOLECULE 327 J.P. Ritchie, H.F. King, and W.S. Young FRACTAL ASPECTS OF HETEROGENEOUS 339 CHEMICAL REACTIONS P. Argyrakis and R. Kopelman THE PROPAGATION OF TURBULENT FLAMES 345 AND DETONATIONS IN TUBES J.H.S. Lee KrF LASER INDUCED DECOMPOSITION OF 379 TETRANITROMETHANE C. Capellos, S. Iyer, Y. Liang, and L.A. Gamss INFRARED LASER MULTIPHOTON DECOMPOSITION 395 OF 1,3,5-TRINITROHEXAHYDRO-S-TRIAZINE (RDX) C. Capellos, S. Lee, S. Bulusu, and L.A. Gamss TRANSIENT PHOTOCHEMISTRY OF NITROBENZENE 405 AND NITRONAPHTHALENES S. Iyer and C. Capellos DYNAMICS OF THE COLLISION FREE UNIMOLECULAR 415 FRAGMENTATION OF PRIMARY ALKYL EPOXIDES T.E. Adams, M.B. Knickelbein, D.A. Webb, and E.R. Grant COHERENT AND SPONTANEOUS RAMAN SPECTROSCOPY 425 IN SHOCKED AND UNSHOCKED LIQUIDS S.C. Schmidt, D.S. Moore, D. Schiferl, M. Chatelet, T.P. Turner, J.W. Shaner, D.L. Shampine, and W.T. Holt REACTION PRODUCTS OF ENERGETIC MATERIALS 455 HEATED BY SHORT LASER PULSES H. Krause and A. pfeil SPECTROSCOPY AS A TOOL TO PROBE LASER 459 INITIATION OF PRIMARY EXPLOSIVES M.W. Leeuw, A.J.Th Rooijers, and A.C. van der Steen DISLOCATION PILE-UP MECHANISM FOR 469 INITIATION OF ENERGETIC CRYSTALS R.W. Armstrong, C.S. Coffey, and W.L. Elban viiI TABLE OF CONTENTS LASER EMISSION AT 502nm INDUCED BY 475 KrF LASER MULTIPHOTON DISSOCIATION OF HgBr2 P. Papagiannakopoulos and D. Zevgolis THE DYNAMICS OF ELECTRIC FIELD EFFECTS 483 IN LOW POLAR SOLUTIONS: THE FIELD MODULATION METHOD A. Persoons and L. Hellemans HIGH ELECTRIC FIELD PERTURBATION AND 503 RELAXATION OF DIPOLE EQUILIBRIA. A HAZARDOUS UNDERTAKING? L. Hellemans and A. Persoons THE MECHANISM OF ENERGY STORAGE IN THE 525 REACTION CENTER IN PHOTOSYNTHETIC BACTERIA AND ATTEMPTS TO SIMULATE PROCESSES USING MONOLAYER ASSEMBLY TECHNIQUE H. Kuhn STRUCTURE AND DYNAMICS OF METAL-NUCLEIC 551 ACID INTERACTIONS T. Theophanides and H.A. Tajmir-Riahi DETECTION AND CHARACTERIZATION OF SHORT-LIVED 565 SPECIES BY NANOSECOND TIME-RESOLVED SPECTROSCOPIC TECHNIQUES J. Aubard, J.J. Meyer, R. Dubest, A. Adenier, and P. Levoir FORMATION, DECAY, AND SPECTRAL CHARACTERIZATION 571 OF SOME SULFONYL RADICALS C. Chatgilialoglu DENSITY AND CONCENTRATION FLU~TUATIONS IN 581 MACROMOLECULAR SYSTEMS AS PROBED BY DYNAMIC LASER LIGHT SCATTERING G. Fytas LIST OF PARTICIPANTS 589 INDEX 599 PREFACE This book contains the formal lectures and contributed papers presented at the NATO Advanced Study Institute on. the Advances in Chemical Reaction Dynamics. The meeting convened at the city of Iraklion, Crete, Greece on 25 August 1985 and continued to 7 September 1985. The material presented describes the fundamental and recent advances in experimental and theoretical aspects of, reaction dynamics. A large section is devoted to electronically excited states, ionic species, and free radicals, relevant to chemical sys tems. In addition recent advances in gas phase polymerization, formation of clusters, and energy release processes in energetic materials were presented. Selected papers deal with topics such as the dynamics of electric field effects in low polar solutions, high electric field perturbations and relaxation of dipole equilibria, correlation in picosecond/laser pulse scattering, and applications to fast reaction dynamics. Picosecond transient Raman spectroscopy which has been used for the elucidation of reaction dynamics and structural changes occurring during the course of ultrafast chemical reactions; propagation of turbulent flames and detonations in gaseous· energetic systems are also discussed in some detail. In addition a large portion of the program was devoted to current experimental and theoretical studies of the structure of the transition state as inferred from product state distributions; translational energy release in the photodissociation of aromatic molecules; intramolecu lar and intraionic dynamic processes. Dipolar contribution to the mechanism of triplet-triplet energy transfer in molecular solids; dynamics of excited states of atoms interacting with strong laser fields, as well as other important topics. The purpose of the proceedings is to provide the reader with a rather broad perspective on the current theoretical aspects and recent experimental observations in the field of reaction dynamics. Furthermore, the material presented in the proceedings should make apparent the future trends for research and demonstrate the signif icance of collaborative research between theorists and experimen talist in areas of importance to the understanding of chemical reac tion dynamics specially of large organic, energetic, and biological molecules. The proceedings should be of interest to graduate and post graduate students who are involved or starting research in these scientific areas, and to scientists who are actively pursuing research in reaction kinetics. Appropriate introductory overviews are provided in this text on the various aspects of reaction ix x PREFACE AND ACKNOWLEDGMENTS dynamics, which might be of help before continuing to more advanced concepts and the recent theoretical and experimental papers pre sented. An appreciable part of the information contained in the proceedings has not appeared yet in the textbooks on chemical reac tion dynamics. P.M. RENTZEPIS C. CAPELLOS ACKNOWLEDGMENTS We express our appreciation to Professor P. Papagianakopoulos for his reliable assistance in organizing the NATO Advanced Study Institute. Special thanks are due to all lecturers and authors for their cooperation in preparing their manuscripts, excellent delivery of lectures, and dedication to the meeting. Miss Irene Fedum provided invaluable secretarial assistance in preparation for the meeting, and Ms. Carol Novak for the expert typ ing of manuscripts. Last, but not least, we should like to express our gratitude to the NATO Scientific Affairs Division, US Army Research Group (ERO) and the Energetic Materials Division (LCWSL-ARDC) for granting finan cial support for the meeting.

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