The book consists of two parts: A summary and critical examination of chemical theory as it developed from early beginnings through the dramatic events of the twentieth century, and a reconstruction based on a re-interpretation of the three seminal theories of periodicity, relativity and quantum mechanics in chemical context.

Anticipating the final conclusion that matter and energy are special configurations of space-time, the investigation starts with the topic of relativity, the only theory that has a direct bearing on the topology of space-time and which demonstrates the equivalence of energy and matter and a reciprocal relationship between matter and the curvature of space.

Re-examination of the first quantitative model of the atom, proposed by Bohr, reveals that this theory was abandoned before it had received the attention it deserved. It provided a natural explanation of the Balmer formula that firmly established number as a fundamental parameter in science, rationalized the interaction between radiation and matter, defined the unit of electronic magnetism and produced the fine-structure constant. These are not accidental achievements and in reworking the model it is shown, after all, to be compatible with the theory of angular momentum, on the basis of which it was first rejected with unbecoming haste.

The Sommerfeld extension of the Bohr model was based on more general quantization rules and, although more successful at the time, is demonstrated to have introduced the red herring of tetrahedrally directed elliptic orbits, which still haunts most models of chemical bonding. The gestation period between Bohr and the formulation of quantum mechanics was dominated by the discovery and recognition of wave phenomena in theories of matter, to the extent that all formulations of the quantum theory developed from the same classical-mechanical background and the Hamiltonian description of multiply-periodic systems. The reasons for the fierce debates on the interpretation of phenomena such as quantum jumps and wave models of the atom are discussed in the context of later developments. The successful, but unreasonable, suppression of the Schrodinger, Madelung and Bohm interpretations of quantum theory is shown not to have served chemistry well. The inflated claims about uniqueness of quantum systems created a mystique that continues to frighten students of chemistry. Unreasonable models of electrons, atoms and molecules have alienated chemists from their roots, paying lip service to borrowed concepts such as measurement problems, quantum uncertainty, lack of reality, quantum logic, probability density and other ghostlike phenomena without any relevance in chemistry. In fact, classical and non-classical systems are closely linked through concepts such as wave motion, quantum potential and dynamic variables.

The second part of the book re-examines the traditional concepts of chemistry against the background of physical theories adapted for chemistry. An alternative theory is formulated from the recognition that the processes of chemistry happen in crowded environments that promote activated states of matter. Compressive activation, modelled by the methods of Hartree-Fock-Slater atomic structure simulation, leads to an understanding of elemental periodicity, the electronegativity function and covalence as a manifestation of space-time structure and the golden ratio. Molecular structure and shape are related to orbital angular momentum and chemical change is shown to be dictated by the quantum potential. The empirical parameters used in computer simulations such as molecular mechanics and dynamics are shown to derive in a fundamental way from the relationship between covalence and the golden ratio, which also explains the physical basis of Pauli s exclusion principle for the first time."

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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.

Written by one of the world's foremost authorities on the chemical bond, this textbook is ideal for courses on chemical bonding in chemistry departments at the senior/first year graduate level and can also be used to supplement inorganic survey courses needing and increased focus on bonding. The ideal course will contain the word "Bonding" in the course title, e.g. Chemical bonding. The text starts with the basic principles of bonding and proceeds to advanced level topics in the same volume. It provides undergraduate (and 1st year graduate) students with an introduction to models and theories of chemical bonding and geometry as applied to the molecules of the main group elements. It gives students an understanding of how the concept of the chemical bond has developed since its earliest days, through Lewis' brilliant concept of the electron pair bond, up until the present day. The text also elucidates the relationship between these various models and theories. Particular emphasis is placed on the valence-shell electron pair (VSEPR) and ligand close packing (LCP) models as well as the analysis of electron density distributions by the atoms in molecules (AIM) theory. The book is ideal for courses specifically devoted to bonding or to supplement inorganic chemistry courses at both the intermediate and advanced levels.

Der breite Einsatz der Atomabsorptionsspektrometrie wird in dem grundlegend neubearbeiteten Standardwerk anhand zahlreicher Anwendungsgebiete dargestellt. Die Beschreibung der unterschiedlichen AAS-Techniken im Vergleich ermoglicht dem Anwender, die fur ihn jeweils beste Losung herauszufinden.
Bernhard Welz und Michael Sperling ist es gelungen, eine gute Balance zwischen theoretischen Grundlagen und praktischen Anwendungen zu halten. Das neu aufgenommene Kapitel 'Physikalische Grundlagen' macht dem Anwender zusammenfassend die grundlegenden Aspekte der AAS verstandlich. Im Unterschied zur vorigen Auflage wird die Entwicklung der AAS in einem getrennten Kapitel behandelt. So bekommt der Leser in den technischen Kapiteln den aktuellen Stand der Technik ohne historischen Ballast prasentiert. Zusatzliche Kapitel beschreiben instrumentelle Neuentwicklungen wie Automation durch Flieinjektion oder den Einsatz von Computern. Auch methodische Fortschritte wie die Speziesbestimmung kommen nicht zu kurz.
Den schnellen Zugriff auf Grundlagen, Anwendungen und Problemlosungen stellt ein ausfuhrliches Sachregister sicher. Ein umfangreiches Literaturverzeichnis erschliet eine Fulle weiterfuhrender Informationen.

A practical, comprehensive reference for relativistic quantum chemistry Relativistic Effects in Chemistry is a comprehensive reference, and the only book to provide comprehensive computational results of all covered species. Covering all aspects of relativistic quantum chemistry, this set is split into two volumes for ease of use: Part A describes basic theory and techniques used to study the relativistic effects of chemical bonding and spectroscopic properties of molecules containing both main group and transition metal atoms; Part B describes very heavy atoms, and provides results of computations on clusters, halides, hydrides, chalconides, lanthanides, and actinides, including metals in fullerene cages.

This text is now available as a two-volume set. Volume 1 covers both molecular reaction dynamics and chemical kinetics, and their respective theories in a single source. It also includes problems and solved exercises. Volume 2 concerns molecular reaction dynamics - the use of mathematical model systems based on statistical assumptions to calculate the probability of a chemical reaction and chemical kinetics. It combines all the theories of chemical kinetics and molecular reaction dynamics into a single location.

This text offers an introduction to the fundamentals of quantum mechanics as they apply to chemistry. The second part of the book provides introductions to molecular spectroscopy, chemical dynamics, and computational chemistry applied to the treatment of electronic structures of atoms, molecules, radicals, and ions.

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.

Chemical Bonding in Solids examines how atoms in solids are bound together and how this determines the structure and properties of materials. Over the years, diverse concepts have come from many areas of chemistry, physics, and materials science, but often these ideas have remained largely within the area where they originated. One of the goals of this text is to bring some of these ideas together and show how a broader picture exists once some of the prejudices which isolate one area from another are removed. This book will be ideal for students taking courses in solid state chemistry, materials chemistry, and solid state physics.

This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists and advanced students in chemistry.

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.

This up-to-date introduction to the most fundamental ideas of molecular orbital theory leads the reader through a clear and nonmathematical presentation of electronic structure, geometry, and reactivity of molecules. The authors are recognized authorities in this field and their qualitative approach makes this primary text very accessible to advanced undergraduates as well as graduate students. The many diagrams of molecular orbitals provide a great insight into the theoretical ideas discussed.

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.

Designed for use in inorganic, physical, and quantum chemistry courses, this textbook includes numerous questions and problems at the end of each chapter and an Appendix with answers to most of the problems.

This textbook covers the basics necessary for understanding the statistical theory of unimolecular reactions in its original and variational, phase-space and angular momentum-conserved incarnations. Because the emphasis is on "why" rather than "how to", there are many problems and answers to explore further. The book is targeted at graduate and advanced undergraduate students studying chemical dynamics, chemical kinetics and theoretical chemistry.

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.

The biggest change in the years since the first edition is the proliferation of computational chemistry programs that calculate molecular properties. McQuarrie presents step-by-step SCF calculations of a helium atom and a hydrogen molecule, in addition to including the Hartree-Fock method and post-Hartree-Fock methods.

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

Ideas of Quantum Chemistry, Volume One: From Quantum Physics to Chemistry shows how quantum mechanics is applied to molecular sciences to provide a theoretical foundation. Organized into digestible sections and written in an accessible style, it answers questions, highlighting the most important conclusions and essential mathematical formulae. Beginning with an introduction to the magic of quantum mechanics, the book goes on to review such key topics as the Schroedinger Equation, exact solutions, and fundamental approximate methods. The crucial concept of molecular shape is then discussed, followed by the motion of nuclei and the orbital model of electronic structure. This updated volume covers the latest developments in the field and can be used either on its own as a detailed introduction to quantum chemistry or in combination with Volume Two to give a complete overview of the field.

Das Werk gibt eine in sich geschlossene einfuhrende Darstellung der Grundlagen und Methoden zur theoretischen Beschreibung molekularer Strukturen und Prozesse sowie ihrer Anwendung auf Probleme der Chemie. Neben den traditionellen Kerngebieten Quantenchemie und Reaktionsdynamik werden Verfahren zur Modellbildung, praktischen Berechnung bzw. Computersimulation komplexer molekularer Systeme behandelt. Der Umfang ist so gefasst, dass damit der Stoff nicht nur fur einen Basiskurs Theoretische Chemie im Rahmen der Chemieausbildung, sondern auch fur anschliessende vertiefende Studien zur Verfugung steht. Anschlussstellen fur den Einstieg in die aktuelle Forschung und fur den Einsatz theoretisch-chemischer Methoden in Nachbargebieten (Molekulspektroskopie, Biochemie u. a.) werden aufgezeigt.

The goal of this mass spectrometry library is to provide mass spectrometry laboratories with a high quality source of standards data to use in the spectroscopy data systems for the identification of unknown compounds and the detection of specific contaminants. Each spectrum is combined with important structural and chemical information.

A concise account of coordination chemistry since its inception is given here together with some of the newer significant facets. This book covers a broad spectrum of various topics on Environment, Cyclic Voltammetry, Chromatography, Metal Complexes of biological interest, Alkoxides, NMR spectroscopy and others. These are useful to the scientific community engaged in the field of Inorganic Chemistry and Analytical Chemistry.

Per-Olov LAwdin's stature is a symbol of the world of quantum theory during the past five decades, through his basic contributions to the development of the conceptual framework of Quantum Chemistry and introduction of the fundamental concepts; through a staggering number of regular summer schools, winter institutes, innumerable lectures at Uppsala, Gainesville and elsewhere, and Sanibel Symposia; by founding the International Journal of Quantum Chemistry and Advances of Quantum Chemistry, and through his vision of the possible and his optimism for the future, which has inspired generations of physicists, chemists, mathematicians, and biologists to devote their lives to molecular electronic theory and dynamics, solid state, and quantum biology.
Fundamental World of Quantum Chemistry forms a collection of papers dedicated to the memory of Per-Olov LAwdin. These volumes are of interest to a broad audience of quantum, theoretical, physical, biological, and computational chemists; atomic, molecular, and condensed matter physicists; biophysicists; mathematicians working in many-body theory; and historians and philosophers of natural science. The volumes will be accessible to all levels, from students, PhD students, and postdocs to their supervisors.

At the time when increasing numbers of chemists are being attracted by the fascination of supposedly easy computing and associated colourful imaging, this book appears as a counterpoint. The first part focuses on fundamental concepts of quantum chemistry, covering MCSCF theory, perturbation treatments, basis set developments, density matrices, wave function instabilities to correlation effects, and momentum space theory. The second part is devoted to more practical studies, ranging from the characterisation of exotic interstellar molecules, the accurate determination of spectroscopic constants, excited states structures and EPR parameters through photochemical and charge-transfer processes, cluster chemistry and fullerenes, muonium chemistry, to the possible prediction of the response of materials to electric fields in view of nonlinear optical applications. Audience: Graduate students and researchers whose work involves quantum chemistry, molecular physics, and materials modelling.