Collision Theory And Statistical Theory Of Chemical Reactions
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Collision Theory And Statistical Theory Of Chemical Reactions
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Author : S. G. Christov
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Collision Theory And Statistical Theory Of Chemical Reactions written by S. G. Christov 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.
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.
Collision Theory And Statistical Theory Of Chemical Reactions
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Author : St. G. Khristov
language : en
Publisher: Springer
Release Date : 1980
Collision Theory And Statistical Theory Of Chemical Reactions written by St. G. Khristov and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 1980 with Chemical kinetics categories.
Quantum Theory Of Chemical Reactions
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Author : R. Daudel
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Quantum Theory Of Chemical Reactions written by R. Daudel 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.
This treatise is devoted to an analysis of the present state of the quantum theory of chemical reactions. It will be divided into three volumes and will contain the contributions to an international seminar organized by the editors. The first one, is concerned with the fundamental problems which occur when studying a gas phase reaction or a reaction for which the solvent effect is not taken into account. The two first papers show how the collision theory can be used to predict the behaviour of interacting small molecules. For large molecules the complete calculations are not possible. We can only estimate the reaction path by calculating important areas of the potential surfaces. Four papers are concerned with this important pro cess. Furthermore, in one of these, the electronic reorganization which occurs along the reaction path is carefully analyzed. ~~o papers are devoted to the discussion of general rules as aromaticity rules, symmetry rules. The last two papers are concerned with the electrostatic molecular poten tial method which is the modern way of using static indices to establish relations between structure and chemical reactivity. Volume II will be devoted to a detailed analysis of the role of the solvent and volume III will present important applications as reaction mechanisms, photochemistry, catalysis, biochemical reactions and drug design. SOME RECENT DEVELOPMENTS IN THE MOLECULAR TREATMENT OF ATOM-ATOM COLLISIONS.
Theories Of Molecular Reaction Dynamics
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Author : Niels E. Henriksen
language : en
Publisher: Oxford Graduate Texts
Release Date : 2018
Theories Of Molecular Reaction Dynamics written by Niels E. Henriksen and has been published by Oxford Graduate Texts this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018 with Chemical reaction, Conditions and laws of categories.
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.
Quantum Theory Of Chemical Reactions
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Author : R. Daudel
language : en
Publisher: Springer
Release Date : 1979-11-30
Quantum Theory Of Chemical Reactions written by R. Daudel and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 1979-11-30 with Science categories.
This treatise is devoted to an analysis of the present state of the quantum theory of chemical reactions. It will be divided into three volumes and will contain the contributions to an international seminar organized by the editors. The first one, is concerned with the fundamental problems which occur when studying a gas phase reaction or a reaction for which the solvent effect is not taken into account. The two first papers show how the collision theory can be used to predict the behaviour of interacting small molecules. For large molecules the complete calculations are not possible. We can only estimate the reaction path by calculating important areas of the potential surfaces. Four papers are concerned with this important pro cess. Furthermore, in one of these, the electronic reorganization which occurs along the reaction path is carefully analyzed. ~~o papers are devoted to the discussion of general rules as aromaticity rules, symmetry rules. The last two papers are concerned with the electrostatic molecular poten tial method which is the modern way of using static indices to establish relations between structure and chemical reactivity. Volume II will be devoted to a detailed analysis of the role of the solvent and volume III will present important applications as reaction mechanisms, photochemistry, catalysis, biochemical reactions and drug design. SOME RECENT DEVELOPMENTS IN THE MOLECULAR TREATMENT OF ATOM-ATOM COLLISIONS.
Dynamics Of Molecular Collisions
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Author : W. Miller
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-11
Dynamics Of Molecular Collisions written by W. Miller 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 2013-11-11 with Science categories.
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.
Reaction Rate Theory And Rare Events
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Author : Baron Peters
language : en
Publisher: Elsevier
Release Date : 2017-03-22
Reaction Rate Theory And Rare Events written by Baron Peters and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-03-22 with Technology & Engineering categories.
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 Chemical Reaction Rates
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Author : Keith James Laidler
language : en
Publisher:
Release Date : 1979
Theories Of Chemical Reaction Rates written by Keith James Laidler and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1979 with Chemical kinetics categories.
Theories Of Molecular Reaction Dynamics
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Author : Niels E. Henriksen
language : en
Publisher: Oxford University Press on Demand
Release Date : 2008
Theories Of Molecular Reaction Dynamics written by Niels E. Henriksen and has been published by Oxford University Press on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Science categories.
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.
Theory Of Molecular Collisions
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Author : Gabriel G. Balint-Kurti
language : en
Publisher: Royal Society of Chemistry
Release Date : 2015-07-03
Theory Of Molecular Collisions written by Gabriel G. Balint-Kurti and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-07-03 with Science categories.
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.