This book can be described as a student's edition of the author's Dynamical Theory of Gases. It is written, however, with the needs of the student of physics and physical chemistry in mind, and those parts of which the interest was mainly mathematical have been discarded. This does not mean that the book contains no serious mathematical discussion; the discussion in particular of the distribution law is quite detailed; but in the main the mathematics is concerned with the discussion of particular phenomena rather than with the discussion of fundamentals.
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
This monograph and text was designed for first-year students of physical chemistry who require further details of kinetic theory. The treatment focuses chiefly on the molecular basis of important thermodynamic properties of gases, including pressure, temperature, and thermal energy. Includes numerous exercises, many partially worked out, and end-of-chapter problems. 1966 edition.
This book presents quantum kinetic theory in a comprehensive way. The focus is on density operator methods and on non-equilibrium Green functions. The theory allows to rigorously treat nonequilibrium dynamics in quantum many-body systems. Of particular interest are ultrafast processes in plasmas, condensed matter and trapped atoms that are stimulated by rapidly developing experiments with short pulse lasers and free electron lasers. To describe these experiments theoretically, the most powerful approach is given by non-Markovian quantum kinetic equations that are discussed in detail, including computational aspects.
Chemistry 2e is designed to meet the scope and sequence requirements of the two-semester general chemistry course. The textbook provides an important opportunity for students to learn the core concepts of chemistry and understand how those concepts apply to their lives and the world around them. The book also includes a number of innovative features, including interactive exercises and real-world applications, designed to enhance student learning. The second edition has been revised to incorporate clearer, more current, and more dynamic explanations, while maintaining the same organization as the first edition. Substantial improvements have been made in the figures, illustrations, and example exercises that support the text narrative. Changes made in Chemistry 2e are described in the preface to help instructors transition to the second edition.
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.
This lecture-style monograph is addressed to several categories of readers. First, it will be useful for graduate students studying theory. Second, the topics covered should be interesting for postgraduate students of various specializations. Third, the researchers who want to understand the background of modern theoretical issues in more detail can find a number of useful results here. The phenomena covered involve kinetics of electron, phonon, and photon systems in solids. The dynamical properties and interactions of electrons, phonons, and photons are briefly described in Chapter 1. Further, in Chapters 2-8, the authors present the main theoretical methods: linear response theory, various kinetic equations for the quasiparticles under consideration, and diagram technique. The presentation of the key approaches is always accompanied by solutions of concrete problems to illustrate ways to apply the theory. The remaining chapters are devoted to various manifestations of quantum transport in solids. The choice of particular topics is determined by their scientific importance and methodological value. The 267 supplementary problems presented in the ends of chapters are offered to guide the reader in self-study. Focusing attention on the methodological aspects and discussing a great diversity of kinetic phenomena, in keeping with the guiding principle "a method is more important than a result", the authors minimize both detailed discussion of physical mechanisms of the phenomena considered and comparison of theoretical results to experimental data.
Kinetic theory is the link between the non--equilibrium statistical mechanics of many particle systems and macroscopic or phenomenological physics. Therefore much attention is paid in this book both to the derivation of kinetic equations with their limitations and generalizations on the one hand, and to the use of kinetic theory for the description of physical phenomena and the calculation of transport coefficients on the other hand. The book is meant for researchers in the field, graduate students and advanced undergraduate students. At the end of each chapter a section of exercises is added not only for the purpose of providing the reader with the opportunity to test his understanding of the theory and his ability to apply it, but also to complete the chapter with relevant additions and examples that otherwise would have overburdened the main text of the preceding sections. The author is indebted to the physicists who taught him Statistical Mechanics, Kinetic Theory, Plasma Physics and Fluid Mechanics. I gratefully acknowledge the fact that much of the inspiration without which this book would not have been possible, originated from what I learned from several outstanding teachers. In particular I want to mention the late Prof. dr. H. C. Brinkman, who directed my first steps in the field of theoretical plasma physics, my thesis advisor Prof. dr. N. G. Van Kampen and Prof. dr. A. N. Kaufman, whose course on Non-Equilibrium Statistical Mechanics in Berkeley I remember with delight.
A guide to the theoretical and computational toolkits for the modern study of molecular kinetics in condensed phases Molecular Kinetics in Condensed Phases: Theory, Simulation and Analysis puts the focus on the theory, algorithms, simulations methods and analysis of molecular kinetics in condensed phases. The authors – noted experts on the topic – offer a detailed and thorough description of modern theories and simulation methods to model molecular events. They highlight the rigorous stochastic modelling of molecular processes and the use of mathematical models to reproduce experimental observations, such as rate coefficients, mean first passage times and transition path times. The book’s exploration of simulations examines atomically detailed modelling of molecules in action and the connections of these simulations to theory and experiment. The authors also explore the applications that range from simple intuitive examples of one- and two-dimensional systems to complex solvated macromolecules. This important book: Offers an introduction to the topic that combines theory, simulation and analysis Presents a guide written by authors that are well-known and highly regarded leaders in their fields Contains detailed examples and explanation of how to conduct computer simulations of kinetics. A detailed study of a two-dimensional system and of a solvated peptide are discussed. Discusses modern developments in the field and explains their connection to the more traditional concepts in chemical dynamics Written for students and academic researchers in the fields of chemical kinetics, chemistry, computational statistical mechanics, biophysics and computational biology, Molecular Kinetics in Condensed Phases is the authoritative guide to the theoretical and computational toolkits for the study of molecular kinetics in condensed phases.
