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Mode Specificity In Unimolecular Reaction Dynamics
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Book Synopsis Unimolecular Reaction Dynamics by : Tomas Baer
Download or read book Unimolecular Reaction Dynamics written by Tomas Baer and published by Oxford University Press. This book was released on 1996-06-27 with total page 447 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis State-specific Unimolecular Reaction Dynamics of Formyl Fluoride (HFCO) by : Young Sik Choi
Download or read book State-specific Unimolecular Reaction Dynamics of Formyl Fluoride (HFCO) written by Young Sik Choi and published by . This book was released on 1991 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Mode Selective Chemistry by : Joshua Jortner
Download or read book Mode Selective Chemistry written by Joshua Jortner and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 566 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Dynamics of Molecules and Chemical Reactions by : Robert Wyatt
Download or read book Dynamics of Molecules and Chemical Reactions written by Robert Wyatt and published by CRC Press. This book was released on 1996-06-27 with total page 692 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis The Theory of Chemical Reaction Dynamics by : D.C. Clary
Download or read book The Theory of Chemical Reaction Dynamics written by D.C. Clary and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 420 pages. Available in PDF, EPUB and Kindle. Book excerpt: The calculation of cross sections and rate constants for chemical reactions in the gas phase has long been a major problem in theoretical chemistry. The need for reliable and applicable theories in this field is evident when one considers the significant recent advances that have been made in developing experimental techniques, such as lasers and molecular beams, to probe the microscopic details of chemical reactions. For example, it is now becoming possible to measure cross sections for chemical reactions state selected in the vibrational rotational states of both reactants and products. Furthermore, in areas such as atmospheric, combustion and interstellar chemistry, there is an urgent need for reliable reaction rate constant data over a range of temperatures, and this information is often difficult to obtain in experiments. The classical trajectory method can be applied routinely to simple reactions, but this approach neglects important quantum mechanical effects such as tunnelling and resonances. For all these reasons, the quantum theory of reactive scattering is an area that has received considerable attention recently. This book describes the proceedings of a NATO Advanced Research Workshop held at CECAM, Orsay, France in June, 1985. The Workshop concentrated on a critical examination and discussion of the recent developments in the theory of chemical reaction dynamics, with particular emphasis on quantum theories. Several papers focus on exact theories for reactions.
Download or read book Energy Research Abstracts written by and published by . This book was released on 1982 with total page 868 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Theories of Molecular Reaction Dynamics by : Niels E. Henriksen
Download or read book Theories of Molecular Reaction Dynamics written by Niels E. Henriksen and published by Oxford University Press, USA. This book was released on 2008 with total page 391 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book deals with a central topic at the interface of chemistry and physics - the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics or, as an approximation, classical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a detailed presentation of transition-state theory which plays an important role in practice, and a comprehensive discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems.
Book Synopsis Molecular Reaction Dynamics and Chemical Reactivity by : Raphael D. Levine
Download or read book Molecular Reaction Dynamics and Chemical Reactivity written by Raphael D. Levine and published by Oxford University Press, USA. This book was released on 1987 with total page 560 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a textbook for advanced undergraduate and graduate courses on kinetics or chemical physics. It deals with the molecular-level mechanism of elementary chemical reactions.
Book Synopsis Multidimensional Quantum Dynamics by : Hans-Dieter Meyer
Download or read book Multidimensional Quantum Dynamics written by Hans-Dieter Meyer and published by John Wiley & Sons. This book was released on 2009-05-26 with total page 447 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first book dedicated to this new and powerful computational method begins with a comprehensive description of MCTDH and its theoretical background. There then follows a discussion of recent extensions of MCTDH, such as the treatment of identical particles, leading to the MCTDHF and MCTDHB methods for fermions and bosons. The third section presents a wide spectrum of very different applications to reflect the large diversity of problems that can be tackled by MCTDH. The result is handbook and ready reference for theoretical chemists, physicists, chemists, graduate students, lecturers and software producers.
Book Synopsis Scientific and Technical Aerospace Reports by :
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1983 with total page 784 pages. Available in PDF, EPUB and Kindle. Book excerpt: Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
Book Synopsis THEORY CHEM REACT DYN by : Michael Baer
Download or read book THEORY CHEM REACT DYN written by Michael Baer and published by Springer. This book was released on 1985-11-19 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Neural Networks in Chemical Reaction Dynamics by : Lionel Raff
Download or read book Neural Networks in Chemical Reaction Dynamics written by Lionel Raff and published by OUP USA. This book was released on 2012-01-18 with total page 303 pages. Available in PDF, EPUB and Kindle. Book excerpt: This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic potential functions using NNs; (v) self-starting methods for obtaining analytic PES from ab inito electronic structure calculations using direct dynamics; (vi) development of a novel method, namely, combined function derivative approximation (CFDA) for simultaneous fitting of a PES and its corresponding force fields using feedforward neural networks; (vii) development of generalized PES using many-body expansions, NNs, and moiety energy approximations; (viii) NN methods for data analysis, reaction probabilities, and statistical error reduction in chemical reaction dynamics; (ix) accurate prediction of higher-level electronic structure energies (e.g. MP4 or higher) for large databases using NNs, lower-level (Hartree-Fock) energies, and small subsets of the higher-energy database; and finally (x) illustrative examples of NN applications to chemical reaction dynamics of increasing complexity starting from simple near equilibrium structures (vibrational state studies) to more complex non-adiabatic reactions. The monograph is prepared by an interdisciplinary group of researchers working as a team for nearly two decades at Oklahoma State University, Stillwater, OK with expertise in gas phase reaction dynamics; neural networks; various aspects of MD and Monte Carlo (MC) simulations of nanometric cutting, tribology, and material properties at nanoscale; scaling laws from atomistic to continuum; and neural networks applications to chemical reaction dynamics. It is anticipated that this emerging field of NN in chemical reaction dynamics will play an increasingly important role in MD, MC, and quantum mechanical studies in the years to come.
Download or read book Energy Research Abstracts written by and published by . This book was released on 1983 with total page 722 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Reaction Rate Constant Computations by : Keli Han
Download or read book Reaction Rate Constant Computations written by Keli Han and published by Royal Society of Chemistry. This book was released on 2014 with total page 592 pages. Available in PDF, EPUB and Kindle. Book excerpt: The reaction rate constant plays an essential role a wide range of processes in biology, chemistry and physics. Calculating the reaction rate constant provides considerable understanding to a reaction and this book presents the latest thinking in modern rate computational theory. The editors have more than 30 years' experience in researching the theoretical computation of chemical reaction rate constants by global dynamics and transition state theories and have brought together a global pool of expertise discussing these in a variety of contexts and across all phases. This thorough treatment of the subject provides an essential handbook to students and researchers entering the field and a comprehensive reference to established practitioners across the sciences, providing better tools to determining reaction rate constants.
Book Synopsis Encyclopedia of Chemical Physics and Physical Chemistry by : John H. Moore
Download or read book Encyclopedia of Chemical Physics and Physical Chemistry written by John H. Moore and published by CRC Press. This book was released on 2023-07-03 with total page 986 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Encyclopedia of Physical Chemistry and Chemical Physics introduces possibly unfamiliar areas, explains important experimental and computational techniques, and describes modern endeavors. The encyclopedia quickly provides the basics, defines the scope of each subdiscipline, and indicates where to go for a more complete and detailed explanation. Particular attention has been paid to symbols and abbreviations to make this a user-friendly encyclopedia. Care has been taken to ensure that the reading level is suitable for the trained chemist or physicist. The encyclopedia is divided in three major sections: FUNDAMENTALS: the mechanics of atoms and molecules and their interactions, the macroscopic and statistical description of systems at equilibrium, and the basic ways of treating reacting systems. The contributions in this section assume a somewhat less sophisticated audience than the two subsequent sections. At least a portion of each article inevitably covers material that might also be found in a modern, undergraduate physical chemistry text. METHODS: the instrumentation and fundamental theory employed in the major spectroscopic techniques, the experimental means for characterizing materials, the instrumentation and basic theory employed in the study of chemical kinetics, and the computational techniques used to predict the static and dynamic properties of materials. APPLICATIONS: specific topics of current interest and intensive research. For the practicing physicist or chemist, this encyclopedia is the place to start when confronted with a new problem or when the techniques of an unfamiliar area might be exploited. For a graduate student in chemistry or physics, the encyclopedia gives a synopsis of the basics and an overview of the range of activities in which physical principles are applied to chemical problems. It will lead any of these groups to the salient points of a new field as rapidly as possible and gives pointers as to where to read about the topic in more detail.
Book Synopsis Dissertation Abstracts International by :
Download or read book Dissertation Abstracts International written by and published by . This book was released on 1999 with total page 856 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Comprehensive Dissertation Index by :
Download or read book Comprehensive Dissertation Index written by and published by . This book was released on 1989 with total page 712 pages. Available in PDF, EPUB and Kindle. Book excerpt:
