The Augmented Spherical Wave (ASW) method is one of the most powerful approaches to handle the requirements of finite basis sets in DFT calculations. It is particularly suited for the calculation of the electronic, magnetic, and optical properties of solid-state materials. Recent developments allow application, in addition, to the elastic properties and phonon spectra. Due to the localized nature of the ASW basis set these properties can be easily interpreted in terms of atomic-like orbitals. The book addresses all those who want to learn about methods for electronic structure calculations and the ASW method in particular. This new edition has been thoroughly revised and extended. In particular, a chapter on the new, both very efficient and accurate spherical-wave based full potential ASW method has been added.

Structure of Crystals describes the ideal and real atomic structure of crystals as well as the electronic structures. The fundamentals of chemical bonding between atoms are given, and the geometric representations in the theory of crystal structure and crystal chemistry, as well as the lattice energy, are considered. The important classes of crystal structures in inorganic compounds as well as the structures of polymers, liquid crystals, biological crystals, and macromolecules are treated. This edition is complemented with recent data on many types of crystal structures - e.g., the structure of fullerenes, high-temperature superconductors, minerals, and liquid crystals.

The articles in this book summarize the work presented at the mid-term workshop of the COST (European Cooperation in the Fields of Scientific and Technical Research) action on Nanostructured Materials, which was held in October 2001 in Limerick, Ireland. The collection gives an excellent overview of the state-of-the-art, topical research areas in this field, and the progress made by the coordinated research projects. The articles cover synthesis, physical properties and characterization of nanostructured materials, such as magnetic and ferroelectric nanoparticles, nanoparticles in biological systems, metallic nanoparticles, nanocomposites, particle-reinforced polymers, semiconductor nanoparticles and thin films.

Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel developments in theory, algorithms and computer hardware have generated enormous growth in simulation capabilities. This 2nd edition has been fully updated and expanded to highlight this recent progress, encompassing both Monte Carlo and molecular dynamic techniques, and providing details of theory, algorithms and both serial and parallel implementations. Beginning with a clear introduction and review of theoretical foundations, the book goes on to explore intermolecular potentials before discussing the calculation of molecular interactions in more detail. Monte Carlo simulation and integrators for molecular dynamics are then discussed further, followed by non-equilibrium molecular dynamics and molecular simulation of ensembles and phase equilibria. The use of object-orientation is examined in detail, with working examples coded in C++. Finally, practical parallel simulation algorithms are discussed using both MPI and GPUs, with the latter coded in CUDA. Drawing on the extensive experience of its expert author, Molecular Simulation of Fluids: Theory, Algorithms, Object-Orientation, and Parallel Computing 2nd Edition is a practical, accessible guide to this complex topic for all those currently using, or interested in using, molecular simulation to study fluids.

This introductory course on quantum mechanics is the basic lecture that precedes and completes the author's second book Advanced Quantum Mechanics. This new edition is up-to-date and has been revised. Coverage meets the needs of students by giving all mathematical steps and worked examples with applications throughout the text as well as many problems at the end of each chapter. It contains nonrelativistic quantum mechanics and a short treatment of the quantization of the radiation field. Besides the essentials, the book also discusses topics such as the theory of measurement, the Bell inequality, and supersymmetric quantum mechanics.

This book presents Maple solutions to a wide range of problems relevant to chemical engineers and others. Many of these solutions use Maple's symbolic capability to help bridge the gap between analytical and numerical solutions. The readers are strongly encouraged to refer to the references included in the book for a better understanding of the physics involved, and for the mathematical analysis. This book was written for a senior undergraduate or a first year graduate student course in chemical engineering. Most of the examples in this book were done in Maple 10. However, the codes should run in the most recent version of Maple. We strongly encourage the readers to use the classic worksheet (*. mws) option in Maple as we believe it is more user-friendly and robust. In chapter one you will find an introduction to Maple which includes simple basics as a convenience for the reader such as plotting, solving linear and nonlinear equations, Laplace transformations, matrix operations, 'do loop,' and 'while loop. ' Chapter two presents linear ordinary differential equations in section 1 to include homogeneous and nonhomogeneous ODEs, solving systems of ODEs using the matrix exponential and Laplace transform method. In section two of chapter two, nonlinear ordinary differential equations are presented and include simultaneous series reactions, solving nonlinear ODEs with Maple's 'dsolve' command, stop conditions, differential algebraic equations, and steady state solutions. Chapter three addresses boundary value problems.

At the heart of coordination chemistry lies the coordinate bond, in its simplest sense arising from donation of a pair of electrons from a donor atom to an empty orbital on a central metalloid or metal. Metals overwhelmingly exist as their cations, but these are rarely met 'naked' - they are clothed in an array of other atoms, molecules or ions that involve coordinate covalent bonds (hence the name coordination compounds). These metal ion complexes are ubiquitous in nature, and are central to an array of natural and synthetic reactions.

Written in a highly readable, descriptive and accessible style "Introduction to Coordination Chemistry" describes properties of coordination compounds such as colour, magnetism and reactivity as well as the logic in their assembly and nomenclature. It is illustrated with many examples of the importance of coordination chemistry in real life, and includes extensive references and a bibliography.

"Introduction to Coordination Chemistry" is a comprehensive and insightful discussion of one of the primary fields of study in Inorganic Chemistry for both undergraduate and non-specialist readers.

This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum mechanics, a necessary preliminary step before using commercial programmes to carry out quantum chemistry calculations.

Major features of the book include: Consistent use of the system of atomic units, essential for simplifying all mathematical formulaeIntroductory use of density matrix techniques for interpreting properties of many-body systemsAn introduction to valence bond methods with an explanation of the origin of the chemical bondA unified presentation of basic elements of atomic and molecular interactions

The book is intended for advanced undergraduate and first-year graduate students in chemical physics, theoretical and quantum chemistry. In addition, it is relevant to students from physics and from engineering sub-disciplines such as chemical engineering and materials sciences.

This book offers an introduction to photochemistry for students with a minimal background in physical chemistry and molecular quantum mechanics. The focus is from a theoretical perspective and highlights excited state dynamics. The authors, experienced lecturers, describe the main concepts in photochemical and photophysical processes that are used as a basis to interpret classical steady-state experimental results (essentially product branching ratios and quantum yields) and the most advanced time-resolved techniques. A significant portion of the content is devoted to the computational techniques present in quantum chemistry and molecular dynamics.With its short summaries, questions and exercises, this book is aimed at graduate students, while its theoretical focus differentiates it from most introductory textbooks on photochemistry.

The essential introduction to the understanding of the structure of inorganic solids and materials. This revised and updated 2nd Edition looks at new developments and research results within Structural Inorganic Chemistry in a number of ways, special attention is paid to crystalline solids, elucidation and description of the spatial order of atoms within a chemical compound. Structural principles of inorganic molecules and solids are described through traditional concepts, modern bond-theoretical theories, as well as taking symmetry as a leading principle.

This book explores the way in which quantum theory has become central to our understanding of the behaviour of atoms and molecules and the way in which this underlies so many of the experimental measurements we make, how we interpret those experiments and the language which we use to describe our results. It attempts to provide an account of the quantum theory and some of its applications to chemistry. The subject matter develops as follows: Chapter 1 considers the place of theory in science, emphasising in particular the significance of hypotheses, postulates and laws; Chapter 2 gives an account, in approximately historical sequence, of the development of the quantum theory paying particular attention to the emerging experimental data and the new theoretical concepts developed for their interpretation; Chapters 3 and 4 describe some fundamental details of the theory with explanations and simple, chemically-relevant examples. Emphasis is laid on what we can and cannot know and comparisons with classical, macroscopic mechanics are made wherever possible; The remaining chapters (5-12) describe the quantum mechanics involved in the important techniques (especially IR, NMR and electronic spectroscopy) and theoretical concepts (the chemical bond, molecular magnetism) that underlie our modern views of molecular structure and function. Here also calculations relevant to chemical problems are described in detail; Many aspects of the mathematics of quantum theory are placed in the 10 appendices which also provide a valuable source of reference material on units, conversion factors and mathematical functions useful in quantum-mechanical calculations; Most chapters include boxed text that expandson and explains the material in the main text and problems are presented at the end of each chapter.

This book is for researchers working on experimental aspects of chemistry and the allied sciences at all levels, from advanced undergraduates to experienced research project leaders, wishing to improve, by self-study or in small research-orientated groups, their understanding of the ways in which quantum mechanics can be applied to their problems. The book also aims to provide useful background material for teachers of quantum mechanics courses and their students.

There exists a wide variety of patterns in nature, from inert matter such as crystalline dendrites and flames, to filamentous fungi and neurones in the living world. Their structural evolution during growth can be theoretically modeled in order to predict the shape of their forms, their dimensions and their growth rate. New Visions on Growth and Form aims at answering such questions by employing different theoretical approaches and providing a critical appraisal.
The book is part of the wide field of non-equilibrium statistical physics, and explores different mechanisms such as transport, interfacial tension, and chemical reactions, which govern the growth of a material. It explains the fundamental equations relating different morphological quantities, as well as the relevant experimental control parameters. From the unifying concepts arising in the theoretical approach the author proposes a tentative description of cell morphogenesis as a further application of the theory.

This book describes mixed classical and quantum theories of dynamical processes with a particular emphasis on molecular Collisions. Purely quantum or purely classical approaches are inadequate for many systems.

Starting from a clear, concise introduction, the powerful finite element and boundary element methods of engineering are developed for application to quantum mechanics. The reader is led through illustrative examples displaying the strengths of these methods using applications to fundamental quantum mechanical problems and to the design/simulation of quantum nanoscale devices.

The principal objective of this book is to stimulate interest in research that will extend available theory towards a greater understanding of the steps involved in solid-state decompositions and the properties of solids that control reactivities. Much of the activity in this field has been directed towards increasing the range of reactants for which decomposition kinetic data is available, rather than extending insights into the fundamental chemistry of the reactions being studied. The first part of the book (Chapters 1-6) is concerned with theoretical aspects of the subject. The second part (Chapters 7-17) surveys groups of reactions classified by similarities of chemical composition. The final Chapter (18) reviews the subject by unifying features identified as significant and proposes possible directions for future progress.

Studies of thermal reactions of ionic compounds have contributed considerably to the theory of solid-state chemistry. Furthermore, many of these rate processes have substantial technological importance, for example, in the manufacture of cement, the exploitation of ores and in the stability testing of drugs, explosives and oxidizing agents. Despite the prolonged and continuing research effort concerned with these reactions, there is no recent overall review. This book is intended to contribute towards correcting this omission. The essential unity of the subject is recognized by the systematic treatment of reactions, carefully selected to be instructive and representative of the subject as a whole. The authors have contributed more than 200 original research articles to the literature, many during their 25 years of collaboration.

Features of this book:

Gives a comprehensive in-depth survey of a rarely-reviewed subject.

Reviews methods used in studies of thermal decompositions of solids.

Discusses patterns of subject development perceived from an extensive literature survey.

This book is expected to be of greatest value and interest to scientists concerned with the chemical properties and reactions of solids, including chemists, physicists, pharmacists, material scientists, crystallographers, metallurgists and others. This wide coverage of the literature dealing with thermal reactions of solids will be of value to both academic and industrial researchers by reviewing the current status of the theory of the subject. It could also provide a useful starting point for the exploitation of crystalline materials in practical and industrial applications. The contents will also be relevant to a wide variety of researchers, including, for example, those concerned with the stabilities of polymers and composite materials, the processing of minerals, the shelf-lives of pharmaceuticals, etc.
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Quantum Chemical Methods In Main-Group Chemistry Thomas M. Klap?tke Axel Schulz University of Munich, Germany With an invited chapter by Richard D. Harcourt University of Melbourne, Australia Computational quantum chemistry has emerged in recent years as a key tool for the elucidation of molecular structure and molecular properties. However, it is still sometimes regarded as a highly theoretical subject of limited practical value. In this book the authors emphasize the strong link between quantum chemical calculations and experiment. The book is a fascinating blend of theory and experiment, and deals with topical and interesting molecules, using state-of-the-art techniques and accompanied by full explanations. In Part 1 of Quantum Chemical Methods in Main-Group Chemistry, modern quantum mechanical procedures are described in a concise and systematic manner. Sufficient theory is provided to enable the reader to come to terms with the primary features of the methodology. In Part II, numerous applications of these procedures are described. These applications provide extensive consideration of highly topical and interesting modern chemistry, and also illustrate aspects of the methodology. Part III, which is new in the English edition, is written by Professor Richard D. Harcourt. To provide a fully balanced approach to the subject, this part provides valence bond descriptions, and considerable attention is given to the use of Pauling three-electron bonds and increased valence structures. Relevant valence-bond concepts are reviewed briefly in the first chapters of Part III. Quantum Mechanical Methods in Main-Group Chemistry provides an invaluable link between computational quantum chemical techniques and practical, modern chemistry. As such, it is an important resource for both the advanced undergraduate and postgraduate student, and also for the more experienced researcher.

The target audience for this book is the large number of researchers in organic chemistry, biochemistry, and molecular biology who want to augment their experiments with theoretical calculations. Given the current availability of sophisticated software, non-quantum chemistry practitioners can obtain accurate computational results and save much laboratory time. This book teaches the use of quantum chemical computer programs without going into complex mathematical details. The focus is on what kinds of biological problems can be solved by quantum chemical calculations and how to select the most appropriate methods.

Matrix isolation is a technique used for studying short-lived atoms and molecules at very low temperatures. This book offers detailed practical advice on how to carry out matrix-isolation experiments, and is a unique introduction to the subject. It is an essential practical text that covers a range of topics, from how to build a matrix-isolation laboratory from scratch, to detailed instructions for carrying out experiments.

This book strives toward an appreciation of the power of quantum chemistry to analyse the deepest roots of the hydrogen bond phenomenon. It offers a systematic and understandable account of decades of such calculations, focusing on the most importance findings. Readers are provided with the tools to understand the original literature, and to perhaps carry out some calculations of their own on systems of interest.

The application of neutron scattering to polymers has been extremely successful during the last two decades. This book presents, for the first time, both the theories and experimental examples which are needed to understand how these techniques can be applied. Now available in paperback for the first time this book is specifically written to introduce the newcomer and non-expert to the experimental techniques and the basic theory necessary to understand the results.

This book covers important new developments of the last five years in the area of cluster chemistry, presenting an excellent view of the successes and shortcomings of both current state-of-the-art theory and experiment. Each chapter, contributed by a leading expert, places heavy emphasis on theory without which the detailed analysis of the spectroscopic and kinetic results would be compromised. The cluster reactions reviewed in this work include electron and proton transfer reactions, hot atom reactions, vibrational predissociation, radical reactions, and ionic reactions. Some of the theories applied throughout the text are product state distribution determinations, state-to-state dynamical information, and access to the transition stage of the reaction. The discussions serve as a benchmark of how far the field has come since the mid 1980's and will be a good update for students and researchers interested in this area of physical chemistry.

It is the purpose of this important book - now available in paperback for the first time - to show that a theory can be developed to underpin the molecular structure hypothesis - that the atoms in a molecule are real, with properties predicted and defined by the laws of quantum mechanics can be incorporated into the resulting theory - a theory of atoms in molecules. The book is aimed at those scientists responsible for performing the experiments and collecting the observations on the properties of matter at the atomic level, in the belief that the transformation of qualitative concepts into a qualitative theory will serve to deepen our understanding of chemistry.

This work is based on the observation that further major advances in geochemistry, particularly in understanding the rules that govern the ways in which elements come together to form minerals and rocks, will require the application of the theories of quantum mechanics. The book therefore outlines this theoretical background and discusses the models used to describe bonding in geochemical systems. It is the first book to describe and critically review the application of quantum mechanical theories to minerals and geochemical systems. The book consolidates valuable findings from chemistry and materials science as well as mineralogy and geochemistry, and the presentation has relevance to professionals in a wide range of disciplines. Experimental techniques are surveyed, but the emphasis is on applying theoretical tools to various groups of minerals: the oxides, silicates, carbonates, borates, and sulfides. Other topics dealt with in depth include structure, stereochemistry, bond strengths and stabilities of minerals, various physical properties, and the overall geochemical distribution of the elements.

Why is quantum theory so difficult to understand? In this book, written for modern undergraduate and postgraduate students of chemistry and physics, the author looks at the continuing debate about the meaning of quantum theory. The historical development of the theory is traced from the turn of the century through to the 1930s and the famous debate between Niels Bohr and Albert Einstein. The book examines in detail the arguments that quantum theory is incomplete, as made by Einstein, Boris Podolsky and Nathan Rosen. The development of Bell's theorem is also discussed, along with crucial experimental tests performed in the early 1980s. Alternative interpretations - pilot waves, quantum gravity, consciousness, and many worlds - are described in the closing chapter.

Modern experimental and computational techniques are capable of determining bond lengths and angles with precisions of a few thousandths of an angstrom and a few tenths of a degree. Such precisions are meaningful only if they are coupled with rigorous error analysis and careful evaluation of the physical meaning of the parameters. This book demonstrates the meaning and applicability of accurate structures and their variations following a rigorous exposure of the demands and caveats in their determination. It establishes guidelines for accuracy requirements in answering broadly varying questions in current chemical research. The 21 chapters by internationally recognized authors discuss the following topics: potential energy surfaces; microwave, infrared, and liquid crystal NMR spectroscopies; gas phase electron diffraction; X-ray and neutron crystallography; electron density studies; ab initio molecular orbital methods and molecular mechanics calculations; the use of structural databases; applications to organic inorganic and organometallic chemistry; studies of reaction pathways; effects of substitution and crystal environment on molecular structure.