Wiley Series in Theoretical Chemistry – serie

Heavy atoms and their compounds are important in many areas ofmodern technology. Their versatility in the reactions they undergois the reason that they can be found in most homogeneous andheterogeneous catalysts. Their magnetism is the decisive propertythat qualifies them as materials for modern storage devices.The phenomena observed in compounds of heavy atoms such asphosphorescence, magnetism or the tendency for high valency inchemical reactions can to a large extent be traced back torelativistic effects in their electronic structure. Thus, in manyaspects relativistic effects dominate the physics and chemistry ofheavy atoms and their compounds. Chemists are usually aware of these phenomena, however, the theorybehind them is not part of the standard chemistry curriculum andthus not widely known among experimentalists. Whilst therelativistic quantum theory of electronic structure is wellestablished in physics, applications of the theory to chemicalsystems and materials have been feasible only in the last decadeand their practical applications in connection with chemicalexperiment is somewhat out of sight of modern theoretical physics. Relativistic Effects in Heavy Element Chemistry and Physicsintends to bridge the gap between chemistry and physics on the onehand and between theory and experiment on the other. Topics covered include: A broad range from quantum electrodynamics to the phenomenology ofthe compounds of heavy and superheavy elementsA state-of-the-art survey of the most important theoreticaldevelopments and applications in the field of relativistic effectsin heavy-element chemistry and physics in the last decadeSpecial emphasis on the work of researchers in Europe and Germanyin the framework of research programmes of the European ScienceFoundation and the German Science Foundation

The subject of this book — intermolecular interactions — is as important in physics as in chemistry and molecular biology. Intermolecular interactions are responsible for the existence of liquids and solids in nature. They determine the physical and chemical properties of gases, liquids, and crystals, the stability of chemical complexes and biological compounds. In the first two chapters of this book, the detailed qualitative description of different types of intermolecular forces at large, intermediate and short-range distances is presented. For the first time in the monographic literature, the temperature dependence of the dispersion forces is discussed, and it is shown that at finite temperatures the famous Casimir-Polder asymptotic formula is correct only at narrow distance range. The author has aimed to make the presentation understandable to a broad scope of readers without oversimplification. In Chapter 3, the methods of quantitative calculation of the intermolecular interactions are discussed and modern achievements are presented. This chapter should be helpful for scientists performing computer calculations of many-electron systems.The last two chapters are devoted to the many-body effects and model potentials. More than 50 model potentials exploited for processing experimental data and computer simulation in different fields of physics, chemistry and molecular biology are represented. The widely used global optimisation methods: simulated annealing, diffusion equation method, basin-hopping algorithm, and genetic algorithm are described in detail.Significant efforts have been made to present the book in a self-sufficient way for readers. All the necessary mathematical apparatus, including vector and tensor calculus and the elements of the group theory, as well as the main methods used for quantal calculation of many-electron systems are presented in the appendices.

The application of mathematical models to molecules has now reached maturity. Scientists as diverse as astrophysicists, biologists, chemists, materials scientists and zoologists can reach for their PC, Mac or laptop to model molecular phenomena of unbelievable complexity.Following the highly successful first edition of Modelling Molecular Structures, this newly updated edition is your guide through the myriad of applications for molecular modelling. This easy-to-read, highly illustrated text covers all areas of molecular modelling, including molecular dynamics, quantum mechanics, and the Hartree-Fock self-consistent field model, providing background information and critically discussing the latest techniques in the field.Covering developments in the field since the first publication, this title also includes updated text and new material on:* Molecular Dynamics* Dealing with the SolventThis title is an indispensable introduction for all chemists, materials scientists, molecular biologists, and researchers working in, and interested in, the field of molecular modelling.

Electron Transfer in Chemistry and Biology An Introduction to the Theory Alexander M. Kuznetsov Russian Academy of Sciences, Moscow, Russia Jens Ulstrup Technical University of Denmark, Lyngby, Denmark Electron transfer is perhaps the single most important physical event in chemical, electrochemical, photochemical, biochemical, and biophysical processes. The focus and ubiquity of electron transfer is intriguing and exciting but a coherent and comprehensive approach to this topic is at the same time a challenge. Electron Transfer in Chemistry and Biology provides a thorough and didactic approach to the theoretical basis of electron transfer phenomena. Not only does it offer a full introduction to this area and a discussion of its historical development, it also gives detailed explanations of difficult issues, for example, long-range electron transfers, stochastic and dynamic processes, and biological features. A wide variety of readers will find this volume of great interest, ranging from final year undergraduate students, postgraduate students and university lecturers, to research staff in numerous fields including medical companies, electronics industry, catalysis research and development, chemical industry and some hospitals.

The types of forces that are involved in the interactions between molecules vary across a wide spectrum from very strong, as in ion-ion interactions, to the much weaker forces that are involved in van der Waals complexes. This book provides an introduction to the theoretical methods that are used to analyze each sort of force and provide the reader with a guide to the most appropriate method for a given problem. Examples are used to illustrate the points, and the pitfalls that a novice might encounter are outlined. These examples range from very small complexes to much larger systems with biological relevance.

Quantum Chemical Methods In Main-Group Chemistry Thomas M. Klapötke 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.

Electronic-structure calculations of the properties of specific materials have become increasingly important over the last 30 years. Although several books on the subject have been published, it is rare to find one that covers in detail both the traditional quantum chemistry and the solid-state physics methods of electronic-structure calculations. This title bridges that gap, focusing equally on both types of method, including density-functional and Hartree-Fock-based approaches. The book is aimed at final-year undergraduate and postgraduate students of both chemistry and of physics. It describes in detail the fundamentals behind the various methods that are used in calculating electronic properties of materials, and that to some extent are commercially available. It should also be of interest to professional scientists working in related theoretical or experimental fields.

Electronic-structure calculations of the properties of specific materials have become increasingly important over the last 30 years. Although several books on the subject have been published, it is rare to find one that covers in detail both the traditional quantum chemistry and the solid-state physics methods of electronic-structure calculations. This title bridges that gap, focusing equally on both types of method, including density-functional and Hartree-Fock-based approaches. The book is aimed at final-year undergraduate and postgraduate students of both chemistry and of physics. It describes in detail the fundamentals behind the various methods that are used in calculating electronic properties of materials, and that to some extent are commercially available. It should also be of interest to professional scientists working in related theoretical or experimental fields.