Theories Of Molecular Reaction Dynamics

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Theories of Molecular Reaction Dynamics

Author : Niels E. Henriksen
Publisher : Oxford University Press, USA
ISBN 13 : 0199203865
Total Pages : 391 pages
Book Rating : 4.1/5 (992 download)

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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.

Theories of Molecular Reaction Dynamics

Author : Niels E. Henriksen
Publisher : Oxford University Press
ISBN 13 : 0192527207
Total Pages : 544 pages
Book Rating : 4.1/5 (925 download)

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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. This book was released on 2018-11-01 with total page 544 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. The emphasis is on concepts and insights obtained via analytical theories rather than computational and numerical aspects. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a comprehensive presentation of transition-state theory which plays an important role in practice, and a detailed 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. The second edition includes updated descriptions of adiabatic and non-adiabatic electron-nuclear dynamics, an expanded discussion of classical two-body models of chemical reactions, including the Langevin model, additional material on quantum tunnelling and its implementation in Transition-State Theory, and a more thorough description of the Born and Onsager models for solvation.

Molecular Reaction Dynamics

Author : Raphael D. Levine
Publisher : Cambridge University Press
ISBN 13 : 9781139442879
Total Pages : 574 pages
Book Rating : 4.4/5 (428 download)

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Book Synopsis Molecular Reaction Dynamics by : Raphael D. Levine

Download or read book Molecular Reaction Dynamics written by Raphael D. Levine and published by Cambridge University Press. This book was released on 2009-06-04 with total page 574 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular reaction dynamics is the study of chemical and physical transformations of matter at the molecular level. The understanding of how chemical reactions occur and how to control them is fundamental to chemists and interdisciplinary areas such as materials and nanoscience, rational drug design, environmental and astrochemistry. This book provides a thorough foundation to this area. The first half is introductory, detailing experimental techniques for initiating and probing reaction dynamics and the essential insights that have been gained. The second part explores key areas including photoselective chemistry, stereochemistry, chemical reactions in real time and chemical reaction dynamics in solutions and interfaces. Typical of the new challenges are molecular machines, enzyme action and molecular control. With problem sets included, this book is suitable for advanced undergraduate and graduate students, as well as being supplementary to chemical kinetics, physical chemistry, biophysics and materials science courses, and as a primer for practising scientists.

Chemical Kinetics and Reaction Dynamics

Author : Santosh K. Upadhyay
Publisher : Springer Science & Business Media
ISBN 13 : 1402045476
Total Pages : 256 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Chemical Kinetics and Reaction Dynamics by : Santosh K. Upadhyay

Download or read book Chemical Kinetics and Reaction Dynamics written by Santosh K. Upadhyay and published by Springer Science & Business Media. This book was released on 2007-04-29 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Kinetics and Reaction Dynamics brings together the major facts and theories relating to the rates with which chemical reactions occur from both the macroscopic and microscopic point of view. This book helps the reader achieve a thorough understanding of the principles of chemical kinetics and includes: Detailed stereochemical discussions of reaction steps Classical theory based calculations of state-to-state rate constants A collection of matters on kinetics of various special reactions such as micellar catalysis, phase transfer catalysis, inhibition processes, oscillatory reactions, solid-state reactions, and polymerization reactions at a single source. The growth of the chemical industry greatly depends on the application of chemical kinetics, catalysts and catalytic processes. This volume is therefore an invaluable resource for all academics, industrial researchers and students interested in kinetics, molecular reaction dynamics, and the mechanisms of chemical reactions.

Chemical Kinetics and Reaction Dynamics

Author : Paul L. Houston
Publisher : Courier Corporation
ISBN 13 : 0486131696
Total Pages : 354 pages
Book Rating : 4.4/5 (861 download)

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Book Synopsis Chemical Kinetics and Reaction Dynamics by : Paul L. Houston

Download or read book Chemical Kinetics and Reaction Dynamics written by Paul L. Houston and published by Courier Corporation. This book was released on 2012-10-10 with total page 354 pages. Available in PDF, EPUB and Kindle. Book excerpt: DIVThis text teaches the principles underlying modern chemical kinetics in a clear, direct fashion, using several examples to enhance basic understanding. Solutions to selected problems. 2001 edition. /div

Advanced Molecular Dynamics and Chemical Kinetics

Author : Gert Due Billing
Publisher : Wiley-Interscience
ISBN 13 :
Total Pages : 316 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Advanced Molecular Dynamics and Chemical Kinetics by : Gert Due Billing

Download or read book Advanced Molecular Dynamics and Chemical Kinetics written by Gert Due Billing and published by Wiley-Interscience. This book was released on 1997-04-11 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive, in-depth presentation of theoretical underpinnings and mathematical techniques This is the first book of its kind to combine all the theories of molecular reaction dynamics and chemical kinetics in a single source. It provides a sophisticated treatment of the material that functions both as a professional reference and a high-level text for PhD and postdoctoral researchers. Advanced Molecular Dynamics and Chemical Kinetics offers exceptional, in-depth coverage and includes a complete discussion of the theoretical as well as mathematical presentation of techniques. It features relevant exercises as well as comprehensive coverage of: * Second Quantization * Semiclassical Theory * Quantum Theory of Reaction Rates * Feynman Path Integrals * Wavepacket Propagation and Grid Methods * Photodissociation * Molecular Properties of Solvated Molecules * Quantum Model for Electron Transfer * Electron Transfer Coupling Elements * Proton Transfer Reactions in Solution This is the ideal reference for seasoned professionals in molecular reaction dynamics as well as for younger researchers who may want to enter the field or simply wish to learn more about it. Also available: Introduction to Molecular Dynamics and Chemical Kinetics Gert D. Billing and Kurt V. Mikkelsen

Reaction Rate Theory and Rare Events

Author : Baron Peters
Publisher : Elsevier
ISBN 13 : 0444594701
Total Pages : 636 pages
Book Rating : 4.4/5 (445 download)

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Book Synopsis Reaction Rate Theory and Rare Events by : Baron Peters

Download or read book Reaction Rate Theory and Rare Events written by Baron Peters and published by Elsevier. This book was released on 2017-03-22 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: Reaction Rate Theory and Rare Events bridges the historical gap between these subjects because the increasingly multidisciplinary nature of scientific research often requires an understanding of both reaction rate theory and the theory of other rare events. The book discusses collision theory, transition state theory, RRKM theory, catalysis, diffusion limited kinetics, mean first passage times, Kramers theory, Grote-Hynes theory, transition path theory, non-adiabatic reactions, electron transfer, and topics from reaction network analysis. It is an essential reference for students, professors and scientists who use reaction rate theory or the theory of rare events. In addition, the book discusses transition state search algorithms, tunneling corrections, transmission coefficients, microkinetic models, kinetic Monte Carlo, transition path sampling, and importance sampling methods. The unified treatment in this book explains why chemical reactions and other rare events, while having many common theoretical foundations, often require very different computational modeling strategies. - Offers an integrated approach to all simulation theories and reaction network analysis, a unique approach not found elsewhere - Gives algorithms in pseudocode for using molecular simulation and computational chemistry methods in studies of rare events - Uses graphics and explicit examples to explain concepts - Includes problem sets developed and tested in a course range from pen-and-paper theoretical problems, to computational exercises

Theories of Molecular Reaction Dynamics

Author : Niels Engholm Henriksen
Publisher :
ISBN 13 : 0198805012
Total Pages : 458 pages
Book Rating : 4.1/5 (988 download)

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Book Synopsis Theories of Molecular Reaction Dynamics by : Niels Engholm Henriksen

Download or read book Theories of Molecular Reaction Dynamics written by Niels Engholm Henriksen and published by . This book was released on 2019 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes how chemical reactions take place at the atomic level and how one can calculate the rate of such reactions. The book features a systematic and comprehensive presentation of the subject with a wide range of examples and end-of-chapter problems.

Reaction Rate Constant Computations

Author : Keli Han
Publisher : Royal Society of Chemistry
ISBN 13 : 1849736502
Total Pages : 592 pages
Book Rating : 4.8/5 (497 download)

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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.

Theory of Molecular Collisions

Author : Gabriel G. Balint-Kurti
Publisher : Royal Society of Chemistry
ISBN 13 : 1849738300
Total Pages : 294 pages
Book Rating : 4.8/5 (497 download)

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Book Synopsis Theory of Molecular Collisions by : Gabriel G. Balint-Kurti

Download or read book Theory of Molecular Collisions written by Gabriel G. Balint-Kurti and published by Royal Society of Chemistry. This book was released on 2015-07-03 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: Almost 100 years have passed since Trautz and Lewis put forward their collision theory of molecular processes. Today, knowledge of molecular collisions forms a key part of predicting and understanding chemical reactions. This book begins by setting out the classical and quantum theories of atom-atom collisions. Experimentally observable aspects of the scattering processes; their relationship to reaction rate constants and the experimental methods used to determine them are described. The quantum mechanical theory of reactive scattering is presented and related to experimental observables. The role of lasers in the measurement and analysis of reactive molecular collisions is also discussed. Written with postgraduates and newcomers to the field in mind, mathematics is kept to a minimum, and readers are guided to appendices and further reading to gain a deeper understanding of the mathematics involved.

Chemical Kinetics and Dynamics

Author : Jeffrey I. Steinfeld
Publisher : Pearson
ISBN 13 :
Total Pages : 536 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Chemical Kinetics and Dynamics by : Jeffrey I. Steinfeld

Download or read book Chemical Kinetics and Dynamics written by Jeffrey I. Steinfeld and published by Pearson. This book was released on 1999 with total page 536 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text presents a balanced presentation of the macroscopic view of empirical kinetics and the microscopic molecular viewpoint of chemical dynamics. This second edition includes the latest information, as well as new topics such as heterogeneous reactions in atmospheric chemistry, reactant product imaging, and molecular dynamics of H + H2.

Theoretical Methods in Condensed Phase Chemistry

Author : S.D. Schwartz
Publisher : Springer Science & Business Media
ISBN 13 : 0306469499
Total Pages : 314 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis Theoretical Methods in Condensed Phase Chemistry by : S.D. Schwartz

Download or read book Theoretical Methods in Condensed Phase Chemistry written by S.D. Schwartz and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 314 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980’s will find a large number of theor- ical papers devoted to 3-body gas phase chemical reaction dynamics. The recent history of theoretical chemistry has seen an explosion of progress in the devel- ment of methods to study similar properties of systems with Avogadro’s number of particles. While the physical properties of condensed phase systems have long been principle targets of statistical mechanics, microscopic dynamic theories that start from detailed interaction potentials and build to first principles predictions of properties are now maturing at an extraordinary rate. The techniques in use range from classical studies of new Generalized Langevin Equations, semicl- sical studies for non-adiabatic chemical reactions in condensed phase, mixed quantum classical studies of biological systems, to fully quantum studies of m- els of condensed phase environments. These techniques have become sufficiently sophisticated, that theoretical prediction of behavior in actual condensed phase environments is now possible. and in some cases, theory is driving development in experiment. The authors and chapters in this book have been chosen to represent a wide variety in the current approaches to the theoretical chemistry of condensed phase systems. I have attempted a number of groupings of the chapters, but the - versity of the work always seems to frustrate entirely consistent grouping.

Chemical Kinetics

Author : Luis Arnaut
Publisher : Elsevier
ISBN 13 : 0080469345
Total Pages : 563 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Chemical Kinetics by : Luis Arnaut

Download or read book Chemical Kinetics written by Luis Arnaut and published by Elsevier. This book was released on 2006-12-21 with total page 563 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Kinetics bridges the gap between beginner and specialist with a path that leads the reader from the phenomenological approach to the rates of chemical reactions to the state-of-the-art calculation of the rate constants of the most prevalent reactions: atom transfers, catalysis, proton transfers, substitution reactions, energy transfers and electron transfers. For the beginner provides the basics: the simplest concepts, the fundamental experiments, and the underlying theories. For the specialist shows where sophisticated experimental and theoretical methods combine to offer a panorama of time-dependent molecular phenomena connected by a new rational. Chemical Kinetics goes far beyond the qualitative description: with the guidance of theory, the path becomes a reaction path that can actually be inspected and calculated. But Chemical Kinetics is more about structure and reactivity than numbers and calculations. A great emphasis in the clarity of the concepts is achieved by illustrating all the theories and mechanisms with recent examples, some of them described with sufficient detail and simplicity to be used in general chemistry and lab courses.* Looking at atoms and molecules, and how molecular structures change with time. * Providing practical examples and detailed theoretical calculations* Of special interest to Industrial Chemistry and Biochemistry

Transition State

Author : Takayuki Fueno
Publisher : CRC Press
ISBN 13 : 1000725294
Total Pages : 348 pages
Book Rating : 4.0/5 (7 download)

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Book Synopsis Transition State by : Takayuki Fueno

Download or read book Transition State written by Takayuki Fueno and published by CRC Press. This book was released on 2019-08-16 with total page 348 pages. Available in PDF, EPUB and Kindle. Book excerpt: The transition state is the critical configuration of a reaction system situated at the highest point of the most favorable reaction path on the potential-energy surface, its characteristics governing the dynamic behavior of reacting systems decisively. This text presents an accurate survey of current theoretical investigations of chemical reactions, with a focus on the nature of the transition state. Its scope ranges from general basic theories associated with the transition states, to their computer-assisted applications, through to a number of reactions in a state-of-the-art fashion. It covers various types of gas-phase elementary reactions, as well as some specific types of chemical processes taking place in the liquid phase. Also investigated is the recently developing transition state spectroscopy. This text will not only serve as a contemporary reference book on the concept of the transition state, but will also assist the readers in gaining valuable key principles regarding the essence of chemical kinetics and dynamics.

Collision Theory and Statistical Theory of Chemical Reactions

Author : S. G. Christov
Publisher : Springer Science & Business Media
ISBN 13 : 3642931421
Total Pages : 336 pages
Book Rating : 4.6/5 (429 download)

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Book Synopsis Collision Theory and Statistical Theory of Chemical Reactions by : S. G. Christov

Download or read book Collision Theory and Statistical Theory of Chemical Reactions written by S. G. Christov and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 336 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since the discovery of quantum mechanics,more than fifty years ago,the theory of chemical reactivity has taken the first steps of its development. The knowledge of the electronic structure and the properties of atoms and molecules is the basis for an un derstanding of their interactions in the elementary act of any chemical process. The increasing information in this field during the last decades has stimulated the elaboration of the methods for evaluating the potential energy of the reacting systems as well as the creation of new methods for calculation of reaction probabili ties (or cross sections) and rate constants. An exact solution to these fundamental problems of theoretical chemistry based on quan tum mechanics and statistical physics, however, is still impossible even for the simplest chemical reactions. Therefore,different ap proximations have to be used in order to simplify one or the other side of the problem. At present, the basic approach in the theory of chemical reactivity consists in separating the motions of electrons and nu clei by making use of the Born-Oppenheimer adiabatic approximation to obtain electronic energy as an effective potential for nuclear motion. If the potential energy surface is known, one can calculate, in principle, the reaction probability for any given initial state of the system. The reaction rate is then obtained as an average of the reaction probabilities over all possible initial states of the reacting ~artic1es. In the different stages of this calculational scheme additional approximations are usually introduced.

Theories of Molecular Reaction Dynamics

Author :
Publisher :
ISBN 13 :
Total Pages : 378 pages
Book Rating : 4.:/5 (896 download)

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Book Synopsis Theories of Molecular Reaction Dynamics by :

Download or read book Theories of Molecular Reaction Dynamics written by and published by . This book was released on 2008 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Nonadiabatic Transition

Author : Hiroki Nakamura
Publisher : World Scientific
ISBN 13 : 9814329789
Total Pages : 515 pages
Book Rating : 4.8/5 (143 download)

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Book Synopsis Nonadiabatic Transition by : Hiroki Nakamura

Download or read book Nonadiabatic Transition written by Hiroki Nakamura and published by World Scientific. This book was released on 2012 with total page 515 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nonadiabatic transition is a highly multidisciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology, such as molecular dynamics, energy relaxation, chemical reaction, and electron and proton transfer. Control of molecular processes by laser fields is also an example of time-dependent nonadiabatic transition. In this new edition, the original chapters are updated to facilitate enhanced understanding of the concept and applications. Three new chapters OCo comprehension of nonadiabatic chemical dynamics, control of chemical dynamics, and manifestation of molecular functions OCo are also added.