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| Author | : Da-Hong Lu |
| Publisher | : |
| Total Pages | : 324 |
| Release | : 1989 |
| Genre | : |
| ISBN | : |
| Author | : Tomas Baer |
| Publisher | : Oxford University Press |
| Total Pages | : 447 |
| Release | : 1996-06-27 |
| Genre | : Science |
| ISBN | : 0195074947 |
This book provides a penetrating and comprehensive description of energy selected reactions from a theoretical as well as experimental view. Three major aspects of unimolecular reactions involving the preparation of the reactants in selected energy states, the rate of dissociation of the activated molecule, and the partitioning of the excess energy among the final products, are fully discussed with the aid of 175 illustrations and over 1,000 references, most from the recent literature. Examples of both neutral and ionic reactions are presented. Many of the difficult topics are discussed at several levels of sophistication to allow access by novices as well as experts. Among the topics covered for the first time in monograph form is a discussion of highly excited vibrational/rotational states and intramolecular vibrational energy redistribution. Problems associated with the application of RRKM theory are discussed with the aid of experimental examples. Detailed comparisons are also made between different statistical models of unimolecular decomposition. Both quantum and classical models not based on statistical assumptions are described. Finally, a chapter devoted to the theory of product energy distribution includes the application of phase space theory to the dissociation of small and large clusters. The work will be welcomed as a valuable resource by practicing researchers and graduate students in physical chemistry, and those involved in the study of chemical reaction dynamics.
| Author | : Hai-Lung Dai |
| Publisher | : World Scientific |
| Total Pages | : 1148 |
| Release | : 1995 |
| Genre | : Science |
| ISBN | : 9789810221119 |
Since the first stimulated emission pumping (SEP) experiments more than a decade ago, this technique has proven powerful for studying vibrationally excited molecules. SEP is now widely used by increasing numbers of research groups to investigate fundamental problems in spectroscopy, intramolecular dynamics, intermolecular interactions, and even reactions. SEP provides rotationally pre-selected spectra of vibrationally highly excited molecules undergoing large amplitude motions. A unique feature of SEP is the ability to access systematically a wide variety of extreme excitations localized in various parts of a molecule, and to prepare populations in specific, high vibrational levels. SEP has made it possible to ask and answer specific questions about intramolecular vibrational redistribution and the role of vibrational excitation in chemical reactions.
| Author | : Amy S. Mullin |
| Publisher | : |
| Total Pages | : 352 |
| Release | : 1997 |
| Genre | : Science |
| ISBN | : |
Integrating both theoretical and experimental approaches, this unique book examines transition states and chemical reactivity, and will be a useful tool for anyone studying the chemical dynamics, nature, and behavior of molecules in an excited state. The subject has important applications in atmospheric chemistry, plasmas, high-temperature materials processing, combustion, photosynthesis, detonation, and explosives.
| Author | : |
| Publisher | : |
| Total Pages | : 9 |
| Release | : 1997 |
| Genre | : |
| ISBN | : |
Research performed over the period August 1, 1992 to July 31, 1996 supported by the U.S. Army Research Office (Grant number; DAAL03-92-G-0358) is described. This research project was concerned with the development of methods and simulations to study the unimolecular reaction dynamics of polyatomic molecules of interest as energetic materials. The research consisted of classical dynamics studies of the fundamental dynamics, mode selectivity, IVR in highly excited polyatomic molecules, and simulations of unimolecular reactions. Much of the effort was devoted to developing an improved potential energy surface to describe the unimolecular dissociation of RDX (hexahydro-1-3-5-trinitro-s-triazine).
| Author | : Joshua Jortner |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 550 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 9400979274 |
The Fifteenth Jerusalem Symposium reflected the high standards of the former international scientific meetings, which convene once a year at the Israel Academy of Sciences and Humanities in Jerusalem to discuss a specific topic in the broad area of quantum chemistry and biochemistry. The topic at this year's Jerusalem Symposium was intramo lecular dynamics, a subject of central interest for theoreticians, che mists and biologists. During the last two decades, there has been remarkable pro gress in our understanding of time dependent phenomena. The development and application of the modern techniques of quantum mechanics and sta tistical mechanics to excited-state dynamics and to chemical and biophy sical systems constitutes a fast developing current research area. The main theme of the Symposium was built around a conceptual framework for the elucidation of photophysical and photochemical phenomena in atoms, molecules, van der Waals complexes and clusters, condensed phases, poly mers and biological supermolecules. The interdisciplinary nature of this research field was deliberated by intensive and extensive interactions between scientists from different disciplines and between theory and experiment. This volume provides a record of the invited lectures at the Symposium.
| Author | : Donald Truhlar |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 859 |
| Release | : 2013-11-11 |
| Genre | : Science |
| ISBN | : 1475717350 |
The present volume is concerned with two of the central questions of chemical dynamics. What do we know about the energies of interaction of atoms and molecules with each other and with solid surfaces? How can such interaction energies be used to understand and make quantitative predictions about dynamical processes like scattering, energy transfer, and chemical reactions? It is becoming clearly recognized that the computer is leading to rapid progress in answering these questions. The computer allows probing dynamical mechanisms in fine detail and often allows us to answer questions that cannot be addressed with current experimental techniques. As we enter the 1980's, not only are more powerful and faster computers being used, but techniques and methods have been honed to a state where exciting and reliable data are being generated on a variety of systems at an unprecedented pace. The present volume presents a collection of work that illustrates the capabilities and some of the successes of this kind of computer-assisted research. In a 1978 Chemical Society Report, Frey and Walsh pointed out that "it is extremely doubtful if a calculated energy of activation for any unimolecular decomposition can replace an experimental deter mination. " However they also recorded that they "believe[d] that some of the elaborate calculations being performed at present do suggest that we may be approaching a time when a choice between reaction mechanisms will be helped by such [computational] work.
| Author | : Donald L. Thompson |
| Publisher | : |
| Total Pages | : 22 |
| Release | : 1988 |
| Genre | : |
| ISBN | : |
The purpose of this research program was to develop computational methods and carry out calculations to investigate the chemical dynamics of large molecules of interest as energetic materials. Classical dynamics studies were made of the intramolecular vibrational energy redistribution and unimolecular reactions in a wide variety of polyatomic molecules, including benzene, toluene, dimethylnitramine, hydrogen peroxide, HONO, and methyl nitrite. These studies are described in this report. (jes).
| Author | : Vladilen Stepanovich Letokhov |
| Publisher | : CRC Press |
| Total Pages | : 358 |
| Release | : 2021-07-29 |
| Genre | : Science |
| ISBN | : 1000447855 |
Laser spectroscopy has been perfected over the last fifteen years to become a precise tool for the investigation of highly vibrationally excited molecules. Intense infrared laser radiation permits both the multiple-photon resonant excitation and the dissociation of polyatomic molecules. In this book, the latest results of some of the foremost Soviet researchers are published for the first time in the West. Laser Spectroscopy of Highly Vibrationally Excited Molecules contains a comprehensive study of both the experimental and theoretical aspects of the basic photophysical interactions that occur in these processes. The book first focuses on the nonlinear interaction between the resonant vibrational mode and the intense infrared field and then examines the nonlinear interaction between the vibrational modes themselves due to anharmonicity. These interrelated processes determine all the characteristics of polyatomic molecules in an infrared field. The book also discusses related phenomena such as spectra broadening, optical resonance, photon echoes, and dynamical chaos. It includes examples of multiple-photon resonant excitation such as the excitation of OsO4 by CO^O2 laser radiation, which is detected by the visible luminescence that results. This book will be of great interest to researchers and postgraduate students in infrared laser spectroscopy and the laser chemistry of molecules and applications of isotope separation.
| Author | : W. Miller |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 391 |
| Release | : 2013-11-11 |
| Genre | : Science |
| ISBN | : 1475706448 |
Activity in any theoretical area is usually stimulated by new experimental techniques and the resulting opportunity of measuring phenomena that were previously inaccessible. Such has been the case in the area under consideration he re beginning about fifteen years aga when the possibility of studying chemical reactions in crossed molecular beams captured the imagination of physical chemists, for one could imagine investigating chemical kinetics at the same level of molecular detail that had previously been possible only in spectroscopic investigations of molecular stucture. This created an interest among chemists in scattering theory, the molecular level description of a bimolecular collision process. Many other new and also powerful experimental techniques have evolved to supplement the molecular be am method, and the resulting wealth of new information about chemical dynamics has generated the present intense activity in molecular collision theory. During the early years when chemists were first becoming acquainted with scattering theory, it was mainly a matter of reading the physics literature because scattering experiments have long been the staple of that field. It was natural to apply the approximations and models that had been developed for nuclear and elementary particle physics, and although some of them were useful in describing molecular collision phenomena, many were not.
