Stochasticity and Intramolecular Redistribution of Energy

Stochasticity and Intramolecular Redistribution of Energy
Author: Roland Lefebvre
Publisher: Springer Science & Business Media
Total Pages: 293
Release: 2012-12-06
Genre: Science
ISBN: 9400938373

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This volume contains the invited papers presented at the NATO Advanced Research Workshop on "Stochasticity and Intramolecular Redistribution of Energy" held in Orsay (France) from June 23 to July 3, 1986. The Work shop brought together leading researchers involved in the experimental and the theoretical studies of vibrational energy flow and relaxation in activated polyatomic molecules. The recent experimental developments in this area include the study of ultracold molecules in supersonic beams and the development of high resolution (frequency domain) and ultrafast (time domain) spectroscopic techniques. On the theoretical side the intro duction of statistical methods (random matrix theory, reduced equations of motion) and efficient numerical algorithms provide an adequate frame work for the interpretation of vibrational dynamics in large polyatomic molecules. Classical, semiclassical and quantum calculations on simple model systems show the existence of regular and chaotic regions in the phase space. The articles in this volume provide an updated review of the current status of experimental studies and the relevance of the recent theoretical developments to their interpretation. We wish to thank the organizations which made this workshop possible. NATO prov ided the basic grant. We acknowledge the essential contribu tion of the late Dr Mario di Lullo in providing pertinent advice. The gen erous support of the U. S. Air Force Office of Scientific Research, the U. S.

Charge and Energy Transfer Dynamics in Molecular Systems

Charge and Energy Transfer Dynamics in Molecular Systems
Author: Volkhard May
Publisher: John Wiley & Sons
Total Pages: 600
Release: 2011-04-27
Genre: Science
ISBN: 3527633812

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This 3rd edition has been expanded and updated to account for recent developments, while new illustrative examples as well as an enlarged reference list have also been added. It naturally retains the successful concept of its predecessors in presenting a unified perspective on molecular charge and energy transfer processes, thus bridging the regimes of coherent and dissipative dynamics, and establishing a connection between classic rate theories and modern treatments of ultrafast phenomena. Among the new topics are: - Time-dependent density functional theory - Heterogeneous electron transfer, e.g. between molecules and metal or semiconductor surfaces - Current flows through a single molecule. While serving as an introduction for graduate students and researchers, this is equally must-have reading for theoreticians and experimentalists, as well as an aid to interpreting experimental data and accessing the original literature.

Theoretical Studies of the Chemical Dynamics of Unimolecular Processes

Theoretical Studies of the Chemical Dynamics of Unimolecular Processes
Author: Donald L. Thompson
Publisher:
Total Pages: 22
Release: 1988
Genre:
ISBN:

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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).

Unimolecular Reaction Dynamics

Unimolecular Reaction Dynamics
Author: Tomas Baer
Publisher: Oxford University Press
Total Pages: 447
Release: 1996-06-27
Genre: Science
ISBN: 0195074947

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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.

Intramolecular Dynamics

Intramolecular Dynamics
Author: Joshua Jortner
Publisher: Springer Science & Business Media
Total Pages: 550
Release: 2012-12-06
Genre: Science
ISBN: 9400979274

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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.

Experimental and Theoretical Studies of Intramolecular and Intermolecular Dynamics

Experimental and Theoretical Studies of Intramolecular and Intermolecular Dynamics
Author: Stuart A. Rice
Publisher:
Total Pages: 12
Release: 1980
Genre:
ISBN:

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Significant progress has been made in both experimental and theoretical studies of intramolecular and photochemical processes. The concept of kolmogorov entropy has been extended to the quantum mechanical case and has been used to interpret the nature of chaos in quantum mechanical systems. A detailed study of radiationless processes in cold isolated naphthalene was completed and in which the first evidence for a promoting mode was identified. Striking quantum mechanical effects in very low energy collisions of atoms with polyatomic molecules was discovered. A detailed study of collision induced energy exchange in electronically excited pyrazine was completed and which resulted in the development of a correlation type theory of the rules governing such processes. Finally, a joint theoretical and experimental study of the effect of initial rotational state selection of photophysical and photochemical processes has been completed. (Author).

Journal of the Chemical Society

Journal of the Chemical Society
Author:
Publisher:
Total Pages: 826
Release: 1988
Genre: Chemistry, Physical and theoretical
ISBN:

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Charge and Energy Transfer Dynamics in Molecular Systems

Charge and Energy Transfer Dynamics in Molecular Systems
Author: Volkhard May
Publisher: Wiley-VCH
Total Pages: 424
Release: 2000-02-22
Genre: Science
ISBN:

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Providing a unified description of different transfer phenomena in molecular systems, this volume serves as an introduction for graduate students and researchers. The authors manage to bridge the regimes of coherent and dissipative dynamics and thus establish the connection between classic rate theories and modern treatments of ultrafast phenomena. Starting from microscopic models, the common features of the different transfer processes are highlighted. The applications range from vibrational energy flow in large polyatomics, the motion of protons in solution, up to the concerted dynamics of electronic and nuclear degrees of freedom in molecules and molecular aggregates.