This supplementary problems book, to be used in conjunction with a molecular orbital theory textbook at the senior, first-year graduate level, is written by leading authorities in molecular orbital theory research and teaching. The text will be useful for courses in advanced inorganic, physical organic, and group theory. Because many different compounds are presented, the instructor can develop a "personalized course" by selecting problems from a variety of research interests. Carefully worked out solutions, including a large number of informal diagrams, are provided for all questions and problems. In addition to its practical use for courses, this textbook will also be of interest to individual chemists who want to upgrade their knowledge of molecular orbital theory.

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.

This new text approaches the problem of the electronic structure of solid matter in terms of multiple scattering theory. It includes a short review of local density functional theories, taking the reader step-by-step through the properties of Schrodinger and Dirac Hamiltonians for a central field, and resolvents and Green functions. Ordered and disordered systems are considered, along with non-relativistic and relativistic schemes. Also discussed are the direct applications of multiple scattering to important aspects of materials science such as band structure spectography, Fermi energy related properties, and the present understanding of magnetic systems. An ideal resource for solid state physicists and materials scientists, this work may also serve as a text for graduate-level students.

This book reviews the recent studies on the origin and evolution of atomic matter in the Universe, considering early Universe, interstellar regions, and the solar system. In particular, it focuses on the study of the Universe by spectroscopic observations, it examines the chemical history of the very early universe to the formation of first atoms, it treats of the creation of the higher elements in the heart of the stars, and it reviews the interstellar chemistry from the viewpoints of theory, experiments, models and observations. Moreover, it provides some examples of laboratory-based astrochemistry, and at last, it focuses on the evolutionary history of the moon and the inner solar system, and their Silica-rich volcanism.

The book entitled Ab initio Calculations: Methods and Applications provides an overview of the most used ab initio quantum methods and their applications in different fields. Ab initio calculations offer results and details that are not obtainable from experimental data and a degree of assurance which is not accessible with the empirical methods. The methods Hartree-Fock, Moller-Plesset Perturbation theory and Coupled Cluster theory are discussed. Both their accuracy and computational performance are summarized in the first part of the book. The rest of the book is emphasizing on the significant advances in the implementation of the ab initio methods in the last years. Biological applications of the ab initio methods, subject to part 2 of the book, are mainly focused on the modelling of enzymatic catalysis and active-site chemistry. Here are also shown interesting investigations of other phenomena, such as tautomerism, occurring in nucleic acid bases and important for the stability of DNA, considering that tautomerism partially explains the structure of nucleic acids and their mutations. Another interesting phenomenon as molecular photostability happening in nitrogen containing heterocycles, DNA bases and base pairs is briefly described. In the last years, materials-science applications are fast developed and currently involve examination of highly complex structures. Both bulk and surface properties can be calculated for solids as the results are in excellent agreement with experimental data. Here a special attention is given to the investigation of materials with optical properties and of nanocrystals for potential use as electronic devices. The interest to the application of the ab initio methods to nanotechnology is quite recent and corresponds to the increasing applicability of these materials in various types of devices. The systems that have been considered in this book are carbon nanostructures as graphene, buckyballs and nanotubes. In particular, the special effect of the quantum-restricted size and structural modification on both chemical and electrical properties are investigated. The continuous theoretical developments and the decrease in the cost/performance of computing guarantee the fast progress of the ab initio calculations in the next years, advancing toward the goal of achieving a complete agreement with the experiments.

This book brings together some of the most important scientific works in the Quantum Monte Carlo literature. In particular, Variational and Diffusion Monte Carlo, Auxiliary Fields or Shell Model Quantum Monte Carlo, Path Integral and Constrained Path Quantum Monte Carlo have been widely discussed interlacing together theory and applications. A new Quantum Monte Carlo scheme adept of a direct stochastic sampling of the density matrix is also addressed. For physical chemists and molecular physicists or any researcher interested in computer optimization or statistical sampling-this book is an invaluable source of cutting-edge techniques.

The second edition of an established graduate text, this book complements the material for a typical advanced graduate course in quantum mechanics by showing how the underlying classical structure is reflected in quantum mechanical interference and tunnelling phenomena, and in the energy and angular momentum distributions of quantum mechanical states in the moderate to large (10-100) quantum number regime. Applications include accurate quantization techniques for a variety of tunnelling and curve-crossing problems and of non-separable bound systems; direct inversion of molecular scattering and spectroscopic data; wavepacket propagation techniques; and the prediction and interpretation of elastic, inelastic and chemically reactive scattering. The main text concentrates less on the mathematical foundations than on the global influence of the classical phase space structures on the quantum mechanical observables. Further mathematical detail is contained in the appendices and worked problem sets are included as an aid to the student.

Valence bond theory is one of two commonly used methods in molecular quantum mechanics, the other is molecular orbital theory. This book focuses on the first of these methods, ab initio valence bond theory. The book is split into two parts. Part I gives simple examples of two-electron calculations and the necessary theory to extend these to larger systems. Part II gives a set of case studies of related molecule sets designed to show the nature of the valence bond description of molecular structure. It also highlights the stability of this description to varying basis sets. There are references to the CRUNCH computer program for molecular structure calculations which is currently available in the public domain. The book will be of primary interest to researchers and students working on electronic theory and computation in chemistry and chemical physics.

This graduate level text presents the first comprehensive overview of modern chemical valency and bonding theory, written by internationally recognised experts in the field. The authors build on the foundation of Lewis- and Pauling-like localized structural and hybridization concepts to present a book that is directly based on current ab-initio computational technology. The presentation is highly visual and intuitive throughout, based on the recognizable and transferable graphical forms of natural bond orbitals (NBOs) and their spatial overlaps in the molecular environment. The book shows applications to a broad range of molecular and supramolecular species of organic, inorganic and bioorganic interest. Hundreds of orbital illustrations help to convey the essence of modern NBO concepts for those with no extensive background in the mathematical machinery of the Schroedinger equation. This book will appeal to those studying chemical bonding in relation to chemistry, chemical engineering, biochemistry and physics.

This book provides an introduction to the classical, quantum and symmetry aspects of multipole theory, demonstrating the successes of the theory and also its unphysical aspects. It presents a transformation theory, which removes these unphysical properties. The book will be of interest to physics students wishing to advance their knowledge of multipole theory, and also a useful reference work for molecular and optical physicists, theoretical chemists working on multipole effects, solid state physicists studying the effects of electromagnetic fields on condensed matter, engineers and applied mathematicians with interests in anisotrpoic materials. An interesting recent development has been the increasing use of computer calculations in applications of multipole theory. The book should assist computational physicists and chemists wishing to work in this area to acquire the necessary background in multipole theory.

In this new edition of the book that was called "the most beautiful chemistry book ever written," Peter Atkins reveals the molecules responsible for the experiences of our everyday life in fabrics, drugs, plastics, explosives, detergents, fragrances, tastes, and sex. Atkins gives a non-technical account of a range of aspects of the world around us, revealing unexpected connections and insight into how it can be understood in terms of the atoms and molecules from which it is built. This new edition has dozens of new molecules, new graphic presentations, and a more accessible account of the molecules themselves. Peter Atkins is SmithKline Beecham Fellow and Tutor in Physical Chemistry at Oxford University. Atkins' research includes the fields of theoretical chemistry, particularly magnetic resonance and the electromagnetic properties of molecules. He spends virtually all his time writing books, which range from bestselling college textbooks to books on science for general audiences, including Galileo's Finger (Oxford, 2003); The Periodic Kingdom (Basic Books, 1997); The Second Law (W.H. Freeman, 1995); and Atoms, Electrons, and Change (W.H. Freeman, 1991). Previous Edition Paperback (W.H. Freeman, 1995) 0-7167-2928-8

This book consolidates and brings up to date the variational theory and methods currently used in many branches of theoretical physics and chemistry. The text surveys essential ideas and methods, concentrating on theory as used in applications rather than on fine points of rigorous mathematics. Essential concepts are developed in a common notation and from a uniform critical point of view. Examples of important applications are reviewed in sufficient detail to provide the reader with a critical understanding of context and methodology.

Supramolecular chemistry deals with the design, synthesis, and study of molecular structures held together by non-covalent interactions. Structures of this type are ubiquitous in nature and are frequently used as blueprints for the design of synthetic equivalents. This reference demonstrates the seminal importance of supramolecular chemistry and self-organization in the design and synthesis of novel organic materials, inorganic materials, and biomaterials. With contributions from leading workers in the field, the book shows how the bottom-up approach of supramolecular chemistry can be used not only to synthesize new materials, but to operate specific molecular devices as well.

This text presents a unified and up-to-date discussion of the role of atomic and molecular orbitals in chemistry, from the quantum mechanical foundations to recent developments and applications. Abundantly illustrated, the volume critically establishes the relationships between the more formal quantum mechanical formalisms and the traditional chemical descriptions of chemical bonding. It is mathematically less demanding than most traditional quantum chemistry texts, yet still retains clarity and rigor. This volume is an ideal textbook for any course in which chemistry is a significant part.

Methods of Electronic-Structure Calculations From Molecules to Solids Michael Springborg Department of Chemistry, University of Konstanz, Germany 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.

This book explains the observed trends in the bonding and structure of molecules and solids within the models of the electronic structure. Emphasis is placed throughout on recent theoretical developments that link structural stability to the local topology or connectivity of the lattice through the moments of the electronic density of states. The chemically-intuitive Tight Binding approximation provides a unified treatment of the covalent bond in small molecules and extended solids, while the physically-intuitive Nearly-Free Electron approximation provides a natural description of the metallic bonds in sp-valent metals. Unlike the conventional reciprocal-space formulation of band theory, this modern real-space approach allows an immediate understanding of the origin of structural trends within the periodic table for the elements and the AB structure map for binary compounds. Although this unique book is aimed primarily at postgraduates in physics, chemistry, and materials science, a chapter on basic quantum mechanical concepts is included for those readers with little or no basic knowledge of the subject.

Algebraic Theory of Molecules presents a fresh look at the mathematics of wave functions that provide the theoretical underpinnings of molecular spectroscopy. Written by renowned authorities in the field, the book demonstrates the advantages of algebraic theory over the more conventional geometric approach to developing the formal quantum mechanics inherent in molecular spectroscopy. Many examples are provided that compare the algebraic and geometric methods, illustrating the relationship between the algebraic approach and current experiments. The authors develop their presentation from a basic level so as to enable newcomers to enter the field while providing enough details and concrete examples to serve as a reference for the expert. Chemical physicists, physical chemists, and spectroscopists will want to read this exciting new approach to molecular spectroscopy.

The new edition of this established workbook consists of worked examples and set problems that cover one- and two-dimensional NMR techniques applied to organic and inorganic systems. Most of the problems are genuine research examples, and this new edition contains eight pages of problems drawn from very recent research work. This second edition is fully compatible with the second edition of the highly successful Modern NMR Spectroscopy: a guide for chemists, and the two books are thoroughly cross referenced throughout.

Available in paperback for the first time, this book describes the main methods of one- and two-dimensional high-resolution NMR spectroscopy in liquids within the quantum-mechanical formalism of the density matrix. In view of the increasing importance of NMR in chemistry and biochemistry, it is particularly addressed to those scientists who do not have a working knowledge of quantum calculations.

From reviews of the hardback edition:

`The book fills a gap in the market...' Magnetic Resonance in Chemistry

'Goldman's book is important and timely, written in a thorough, careful manner. It treats a selected number of fundamental two-dimensional NMR experiments at a level appropriate for a general graduate course in two-dimensional NMR spectroscopy. Physics Today

This textbook presents the basic elements needed to understand and engage in research in semiconductor physics. It deals with elementary excitations in bulk and low-dimensional semiconductors, including quantum wells, quantum wires and quantum dots. The basic principles underlying optical nonlinearities are developed, including excitonic and many-body plasma effects. The fundamentals of optical bistability, semiconductor lasers, femtosecond excitation, optical Stark effect, semiconductor photon echo, magneto-optic effects, as well as bulk and quantum-confined Franz-Keldysh effects are covered. The material is presented in sufficient detail for graduate students and researchers who have a general background in quantum mechanics.

Advanced Reviews in Theoretical Chemical Physics describes recent progress in important areas of the theory of atomic, molecular and condensed matter systems, which are of interest to a wide spectrum of theoretical and computational physicists and chemists, in the form of contributions written by leaders of the respective fields.

The text includes reviews featuring: Statistical Mechanics, Quantum Chemistry, Density-Functional Theory, Coupled Clusters, Quantum Monte Carlo, Quantum/Classical Dynamics, Coherent Control, Novel Materials, Nanosystems, and Biophysical/Medical Simulations.

Advanced Reviews in Theoretical Chemical Physics is primarily aimed at scholars, researchers, and graduate students working in universities and scientific laboratories and interested in the structure, properties, dynamics, and spectroscopy of atomic, molecular, and condensed matter systems.

The Handbook of Materials Modeling, 2nd edition is a six-volume major reference serving a steadily growing community at the intersection of two mainstreams of global research: computational science and materials science and technology. This extensively expanded new edition reflects the significant developments in all aspects of computational materials research over the past decade, featuring progress in simulations at multiple scales and increasingly more realistic materials models. Thematically separated into two mutually dependent sets - "Methods: Theory and Modeling (MTM)" and "Applications: Current and Emerging Materials (ACE)" - the handbook runs the entire gamut from theory and methods to simulations and applications. Readers benefit from its in-depth coverage of a broad methodological spectrum extending from advanced atomistic simulations of rare events to data-driven artificial intelligence strategies for materials informatics in the set MTM, as well as forefront emphasis on materials of far-ranging societal importance such as photovoltaics and energy-relevant oxides, and cutting-edge applications to materials for spintronic devices, graphene, cement, and glasses in the set ACE. The thorough, interconnected coverage of methods and applications, together with a line-up of internationally acclaimed editors and authors, will ensure the Handbook of Material Modeling's standing as an enduring source of learning and inspiration for a global community of computational materials scientists.

This is one of two volumes which together comprise about 40 papers coming from the most outstanding contributions to the fourth European Quantum Systems in Chemistry and Physics workshop held in Marly, France, in 1999. These books cover a broad spectrum of scientific research work from quantum-mechanical many-body methods to important applications and computational developments, and from atoms and molecules to condensed matter. The first volume is subtitled "Basic Problems and Model Systems", which includes the following topics: density matrices and density functionals, electron correlation effects, relativistic formulations and effects, valence theory and nuclear motion. The second volume is subtitled "Advanced Problems and Complex Systems" and covers the following topics: response theory, reactive collisions and chemical reactions and condensed matter.