Mode Selectivity In Unimolecular Reactions
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Mode Selectivity In Unimolecular Reactions
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Author :
language : en
Publisher:
Release Date : 1989
Mode Selectivity In Unimolecular Reactions written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1989 with categories.
Vibrational Mode Selectivity In The Unimolecular Decomposition Of Ch2nno2
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Author :
language : en
Publisher:
Release Date : 1995
Vibrational Mode Selectivity In The Unimolecular Decomposition Of Ch2nno2 written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with categories.
Vibrational mode selectivity has been investigated for the unimolecular decomposition of methylene nitramine (MN), CH2NNO2, by using classical trajectories computed on a (previously reported) potential-energy surface (PES) that is based on ab initio results. The PES allows for the two known primary decomposition pathways: (I)N-N bond scission to form H2CN and NO2 and (11) concerted molecular elimination giving HONO and HCN. Rates were computed for 57.7 kcalAnol above the zero-point energy for initial conditions corresponding to overtone excitations of each of the 15 normal modes. One calculation was done at this energy with initial conditions corresponding to a microcanonical (statistical) distribution in which the energy was randomly distributed among all of the vibrational modes. Comparisons of the mode selective results with this statistical rate show that there is substantial enhancement of the decomposition rates for the two reactions for excitation of three of the normal modes. Excitation of the other 12 modes yielded rates in accord with the statistical rates for the two reactions. The results show that projection of a vibrational mode onto the reaction coordinate is necessary for mode selective reaction, but is not sufficient since energy transfer into the reaction coordinate must compete with energy flow to other modes that do not project onto (that is, are uncoupled from) the reaction coordinates.
Mode Selective Chemistry
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Author : Joshua Jortner
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Mode Selective Chemistry written by Joshua Jortner and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
The Twenty Fourth Jerusalem Symposium reflected the high standards of these distinguished 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 mode selective chemistry, which constitutes a truly interdisciplinary subject of central interest in the areas of chemical physics, photochemistry and photobiology. The main theme of the Symposium was built around the exploration of the possibility and conditions for non-statistical reaction dynamics in molecules, van der Waals molecules, clusters and condensed phases. The main issues addressed photoselective and coherent excitation modes, bottlenecks for intramolecular vibrational energy redistribution, the consequences of the internal structure of many-atom systems and of rotational vibrational level structure for intramolecular dynamics, bond selective photodissociation, ultrafast chemical clocks for energy disposal, coherent control of photochemical reactions and nonstatistical unimolecular reaction dynamics. The interdisciplinary nature of this research area was deliberated by intensive and extensive interactions between theory and experiment. This volume provides a record of the invited lectures at the Symposium.
Chemical Dynamics Studies Of Unimolecular Reactions In Energetic Materials
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Author :
language : en
Publisher:
Release Date : 1997
Chemical Dynamics Studies Of Unimolecular Reactions In Energetic Materials written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997 with categories.
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).
Unimolecular Reactions
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Author : Peter John Robinson
language : en
Publisher: John Wiley & Sons
Release Date : 1972
Unimolecular Reactions written by Peter John Robinson and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 1972 with Science categories.
Dynamics Of Molecules And Chemical Reactions
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Author : Robert Wyatt
language : en
Publisher: CRC Press
Release Date : 1996-06-27
Dynamics Of Molecules And Chemical Reactions written by Robert Wyatt and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-06-27 with Science categories.
Covers both molecular and reaction dynamics. The work presents important theroetical and computational approaches to the study of energy transfer within and between molecules, discussing the application of these approaches to problems of experimental interest. It also describes time-dependent and time-independent methods, variational and perturbative techniques, iterative and direct approaches, and methods based upon the use of physical grids of finite sets of basic function.
Advances In Atomic And Molecular Physics
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Author :
language : en
Publisher: Academic Press
Release Date : 1989-04-01
Advances In Atomic And Molecular Physics written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1989-04-01 with Science categories.
Advances in Atomic and Molecular Physics
Lasers Molecules And Methods Volume 73
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Author : Joseph O. Hirschfelder
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-08
Lasers Molecules And Methods Volume 73 written by Joseph O. Hirschfelder and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-08 with Science categories.
Based on a symposium on lasers, molecules, and methods held at the Los Alamos Center for Nonlinear Studies held in July 1986. Contributors present recent advances in theoretical and experimental research on a diversity of dynamical and optical phenomena resulting from the interactions of laser beams with molecules. They describe the predictive results of sophisticated mathematical models, the equipment involved in experiments, and reveal new insights into molecular structure and behavior.
Chemical And Biochemical Applications Of Lasers V5
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Author : C. Bradley Moore
language : en
Publisher: Elsevier
Release Date : 2012-12-02
Chemical And Biochemical Applications Of Lasers V5 written by C. Bradley Moore and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Science categories.
Chemical and Biological Applications of Lasers, Volume V focuses on the laser applications in photochemistry and spectroscopy. This book examines the spectroscopic detection of single atoms and explores the purification of industrial chemicals. Organized into seven chapters, this volume starts with an overview of the methods developed for laser detection of single atoms, including fluorescence, photoionization, photodeflection, and their combinations. This text then discusses the methods of high resolution spectroscopy, which provide detailed information on molecular structure and reaction kinetics studies. Other chapters review several laser photodissociation studies, which explain dissociation dynamics. This book discusses as well the possibilities for selective photochemical reactions and examines the potential of lasers for practical application in chemical processing. The final chapter considers the various metals that can undergo a photochemical change in oxidation state in ordinary solvents. This book is a valuable resource for physicists, chemists, electrochemists, photochemists, electrical engineers, and chemical engineers.
Molecules In Physics Chemistry And Biology
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Author : Jean Maruani
language : en
Publisher: Springer Science & Business Media
Release Date : 1988-12-31
Molecules In Physics Chemistry And Biology written by Jean Maruani and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 1988-12-31 with Science categories.
Volume 1: General Introduction to Molecular Sciences Volume 2: Physical Aspects of Molecular Systems Volume 3: Electronic Structure and Chemical Reactivity Volume 4: Molecular Phenomena in Biological Sciences