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This book highlights recent progress in the chemistry of radicals. Developments include the growing use of lasers to generate radicals, the application of lasers to provide state, angular, polarization, energy and real-time resolution in kinetics and dynamics experiments, the development of theories for handling the reactions of radicals, and the simulation of the reaction dynamics of increasingly larger systems for direct comparison to experimental results. The book emphasizes the increasing interaction between experimental dynamics, kinetics and theory. It is appropriate for chemistry graduate students and researchers about to enter the field. However, the discussions of some topics progress to a more advanced level so that even an expert will find the book useful.
This book highlights recent progress in the chemistry of radicals. Developments include the growing use of lasers to generate radicals, the application of lasers to provide state, angular, polarization, energy and real-time resolution in kinetics and dynamics experiments, the development of theories for handling the reactions of radicals, and the simulation of the reaction dynamics of increasingly larger systems for direct comparison to experimental results. The book emphasizes the increasing interaction between experimental dynamics, kinetics and theory. It is appropriate for chemistry graduate students and researchers about to enter the field. However, the discussions of some topics progress to a more advanced level so that even an expert will find the book useful.
Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
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.
This book is a progressive presentation of kinetics of the chemical reactions. It provides complete coverage of the domain of chemical kinetics, which is necessary for the various future users in the fields of Chemistry, Physical Chemistry, Materials Science, Chemical Engineering, Macromolecular Chemistry and Combustion. It will help them to understand the most sophisticated knowledge of their future job area. Over 15 chapters, this book present the fundamentals of chemical kinetics, its relations with reaction mechanisms and kinetic properties. Two chapters are then devoted to experimental results and how to calculate the kinetic laws in both homogeneous and heterogeneous systems. The following two chapters describe the main approximation modes to calculate these laws. Three chapters are devoted to elementary steps with the various classes, the principles used to write them and their modeling using the theory of the activated complex in gas and condensed phases. Three chapters are devoted to the particular areas of chemical reactions, chain reactions, catalysis and the stoichiometric heterogeneous reactions. Finally the non-steady-state processes of combustion and explosion are treated in the final chapter.
The concept of adiabatic electronic potential-energy surfaces, defined by the Born?Oppenheimer approximation, is fundamental to our thinking about chemical processes. Recent computational as well as experimental studies have produced ample evidence that the so-called conical intersections of electronic energy surfaces, predicted by von Neumann and Wigner in 1929, are the rule rather than the exception in polyatomic molecules. It is nowadays increasingly recognized that conical intersections play a key mechanistic role in chemical reaction dynamics. This volume provides an up-to-date overview of the multi-faceted research on the role of conical intersections in photochemistry and photobiology, including basic theoretical concepts, novel computational strategies as well as innovative experiments. The contents and discussions will be of value to advanced students and researchers in photochemistry, molecular spectroscopy and related areas.
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