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.

Providing an overview of the latest computational approaches to estimate rate constants for thermal reactions, this book addresses the theories behind various first-principle and approximation methods that have emerged in the last twenty years with validation examples. It presents in-depth applications of those theories to a wide range of basic and applied research areas. When doing modeling and simulation of chemical reactions (as in many other cases), one often has to compromise between higher-accuracy/higher-precision approaches (which are usually time-consuming) and approximate/lower-precision approaches (which often has the advantage of speed in providing results). This book covers both approaches. It is augmented by a wide-range of applications of the above methods to fuel combustion, unimolecular and bimolecular reactions, isomerization, polymerization, and to emission control of nitrogen oxides. An excellent resource for academics and industry members in physical chemistry, chemical engineering, and related fields.

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 volume describes many of the key practical theoretical techniques that have been developed to treat chemical dynamics problems in many-atom systems. It contains thorough treatments of fundamental theory and prescriptions for performing computations. The selection of methods, ranging from gas phase bimolecular reactions to complex processes in condensed phases, reflects the breadth of the field. The book is an excellent reference for proven and accepted methods as well as for theoretical approaches that are still being developed. It is appropriate for graduate students and other “novices” who wish to begin working in chemical dynamics as well as active researchers who wish to acquire a wider knowledge of the field. Contents:Computational Methods for Polyatomic Bimolecular Reactions (G C Schatz et al.)Nonadiabatic Dynamics (J C Tully)Methods for Gas-Surface Scattering (B Jackson)Molecular Dynamics Methods for Studying Liquid Interfacial Phenomena (I Benjamin)Direct Dynamics Simulations of Reactive Systems (K Bolton et al.)Mapping Multidimensional Intramolecular Dynamics Using Frequency Analysis (J von Milczewski & T Uzer)Quantum Generalized Langevin Equation Approach to Multidimensional Dynamics (H K McDowell)Quantum Molecular Dynamics Simulations of Processes in Large Clusters: Methods and Applications (R B Gerber et al.)Theoretical Investigations of Chemical and Physical Processes Under Matrix Isolation Conditions (L M Raff)Macromolecular Dynamics (R V Stanton et al.)Molecular Dynamics Simulations of Carbohydrate Solvation (J W Brady)Computational Simulation and Modeling of Molecular-Based Materials (B G Sumpter et al.)Molecular Simulation of Detonation (B M Rice)Monte Carlo Methods in Chemistry: A Tutorial (J D Doll & D L Freeman)Monte Carlo Methods for Rate Processes (A J Marks)Testing the Accuracy of Practical Semiclassical Methods: Variational Transition State Theory with Optimized Multidimensional Tunneling (T C Allison & D G Truhlar)A Multidimensional Semiclassical Approach for Treating Tunneling Within Classical Trajectory Simulations (Y Guo & D L Thompson) Readership: Researchers in chemical dynamics. Keywords:Molecular Dynamics;Monte Carlo;Molecular Simulations;Classical Trajectories;Chemical Reactions;Molecular Scattering;Electronic Non-Adiabatic Processes;Detonation;Solvation;Interfacial Phenomena;Liquids;Macromolecules;Carbohydrates;Reaction Rates;Tunneling;Semiclassical Mechanics;Materials;Matrix Isolation;Diffusion;Time-Dependent Quantum Mechanics;Direct Dynamics

There have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger molecules can be studied ? not only in vacuum but also in a solvent or in crystal. Researchers are using new techniques to study larger systems and obtain more accurate results. This is impetus for the development of more efficient methods based on the first-principle multi-level simulations appropriate for complex species.Among the cutting-edge methods and studies reviewed in this decennial volume of the series are the Density Functional Theory (DFT) method, vibrational electron energy loss spectroscopy (EELS), computational models of the reaction rate theory, the nuclear magnetic resonance triplet wavefunction model (NMRTWM) and biological reactions that benefit from computational studies.

A set of elementary reactions and their corresponding rate coefficients has been assembled to describe the homogeneous H2-O2 reaction system over the temperature range 300-3000 K. The reaction mechanism was drawn together assuming that H2-O2 reactive mixtures could be adequately described in terms of self-consistent, thermal distributions of electronically neutral, ground-state reactants, intermediates and products. The resulting time-dependent ordinary differential equations describing the system were integrated assuming various initial pressures, temperatures and initial concentrations of reactants and diluents. The computed results have been compared with experimentally observed induction times, second explosion limits, the rate of reaction above the second explosion limit and the temporal behavior of reaction species. The good agreement between the computational and experimental results attests to the accuracy of the assembled mechanism in its description of the homogeneous reaction system and supports the validity of the set of associated rate coefficients for the elementary reactions of the mechanism over a broad range of reaction conditions. (Author).

The major reactions normally encountered in flow field-re-entry calculations for the oxygen nitrogen system are reviewed and a rate constant value for each reaction is recommended. Collisional ionization processes, charge exchange reactions and attachment-detachment reactions are included. In all, over twenty forward and reverse reactions are reviewed. Additionally, a large number of rate constant values for reactions which also effect flow field calculations are given.