Quantum mechanics can describe the detailed structure and behavior of matter, from electrons, atoms, and molecules, to the whole universe. It is one of the fields of knowledge that yield extraordinary precessions, limited only by the computational resources available. Among these methods is density functional theory (DFT), which permits one to solve the equations of quantum mechanics more efficiently than with any related method.
The present volume represents the most comprehensive summary currently available in density functional theory and its applications in chemistry from atomic physics to molecular dynamics. DFT is currently being used by more than fifty percent of computational chemists.

This volume is based on a symposium in honor of Professor Ingvar Lindgren. It includes a contribution by Dr. William D. Phillips, who was awarded the 1997 Nobel Prize in the field of physics for work on the development of methods to cool and trap atoms with laser light.
Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area.

Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area.

Biometals & Ligands for Anticancer Drug Design - Molecular Mechanisms of Superoxide Dismutase Models Antitumor Effects

The quantitative success that quantum chemistry has had since the early-1970s has led to the launch of "Conceptual Trends in Quantum Chemistry", a collection of essays intended to stimulate discussion in this field, of which the first volume was published in 1994, and the second in 1995. This third volume contains 14 papers covering topics such as recent developments in multiple scattering theory and density functional theory for molecules and solids; localized atomic hybrids; quantum electrodynamics and molecular structure; aspects of the chemical bond; Lie symmetries in quantum mechanics; the interplay between quantum chemistry and molecular dynamics simulations; the permutation group in many-electron theory; new developments in many body perturbation theory and coupled cluster theory; a philosopher's perspective of the "problem" of molecular shape; Van Der Waals interactions from density functional theories; different legacies and common aims; potential energy hypersurfaces for hydrogen bonded clusters (HF)N; one-electron pictures of electronic structure; and shape in quantum chemistry. This text should be of interest to researchers and graduate students whose work involves quantum chemistry, quantum mechanics, chemical physics, methodology, and mathematical statistical methods.

A foundation for quantitative perspectives and a framework for interpreting experimental observations.

Researchers in the life sciences who are unaware of the origins of the fundamental concepts and theoretical constructs in ligand-receptor energetics may fail to recognize the hidden assumptions and premises in their interpretations of observed phenomena. This book offers a detailed exposition of these fundamentals and of the treatment of multiple equilibria in successive steps of the binding of ligands to receptors. It also describes the calculations and meanings of energetic quantities for ligand-receptor complexes.

Ligand-Receptor Energetics is the only book on this topic that is both accessible to beginners and extremely useful for experienced investigators. It features numerous specific examples; tables of literature results; extensive, up-to-date thermodynamic data; graphical representations of ligand bonding concepts; and four helpful appendices. Topics covered include:

• Affinities —from site, stoichiometric, and ghost-site perspectives
• Facts and fantasies from graphical analyses
• Numerical evaluation of stoichiometric binding constants
• Affinity profiles
• Thermodynamic perspectives
• Forces of interaction
• Molecular scenarios.

This valuable supplementary text for students in all areas of the basic life sciences is also an excellent professional reference for researchers in biochemistry, molecular biology, physiology, biophysics, microbiology, neurobiology, immunology, pharmacology, endocrinology, and toxicology.

E = mc2 and the Periodic Table . . .

RELATIVISTIC EFFECTS IN CHEMISTRY

This century's most famous equation, Einstein's special theory of relativity, transformed our comprehension of the nature of time and matter. Today, making use of the theory in a relativistic analysis of heavy molecules, that is, computing the properties and nature of electrons, is the work of chemists intent on exploring the mysteries of minute particles.

The first work of its kind, Relativistic Effects in Chemistry details the computational and analytical methods used in studying the relativistic effects in chemical bonding as well as the spectroscopic properties of molecules containing very heavy atoms. The second of two independent volumes, Part B: Applications contains specific experimental and theoretical results on the electronic states of molecules containing very heavy atoms as well as their spectroscopic properties and electronic structures. The first one-volume catalog of comprehensive computational results, Part B details:

• the relativistic effects on the electronic structure of transition metal clusters, such as the Cu, Ag, and Au triad
• the electronic structure of open-shell transition metal clusters such as Rh3 and Ir3
• the electronic and spectroscopic properties of heteronuclear diatomics of main group p-block elements from Ga to Po, especially the diatomic hydrides, halides, and chalconides
• the clusters of the very heavy main group p-block elements from Ga to Po
• the relativistic effects on molecules containing lanthanide and actinide atoms, including metals inside fullerenes.

An extraordinary new examination of Periodic Table elements, Part B of Relativistic Effects in Chemistry is also evidence of the enduring influence of Einstein's revolutionary theory.

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.

"Advances in Quantum Chemistry" publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area.

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.

Every serious student of chemistry should try to develop a `feel' for the way molecules behave - for the way they are put together and especially for the rules of engagement which operate when molecules meet and react. This primer describes how stereoelectronic effects control this behaviour. It is the only concise text on this topic at an undergraduate level. This is an important subject area and the comprehensive yet concise coverage in this book shows students how to build up a powerful but simple way of thinking about chemistry.

A companion volume to "Conceptual Trends in Quantum Chemistry", this work contains eight contributions focusing on important conceptual trends in atomic and molecular theory. The "polarization" between ab initio and semi-empirical methods is thoroughly analyzed in two of the articles, which also provide bridges between such procedures. Hydrogen-transfer theory and electron delocalization are treated in two further papers. Explicitly time-dependent descriptions of intermolecular dynamics, which constitute a characteristic trend in current research, are represented by an article about the quantum dynamics of diatoms in external fields. A view of certain atomic excited states is presented in a paper on collective and independent particle character, and a new theoretical tool is surveyed in an article on dimensional scaling. The final article analyzes density functional theory.

The principal focus of this volume is to illustrate the level of accuracy currently achievable by "ab initio" quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiments. This focus is similar to the one taken in the book, "Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules", edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated "ab initio" study. This text is intended for researchers, teachers and students in chemistry and physics.

A comprehensive, practical examination of the basic principles and inner mechanics of matter . . .

Moving from pure principles to real applications, the Quantum Chemistry Workbook is a step-by-step study guide to the inner workings of nature's fundamental systems: free atoms, small molecules, polymers, and crystals. Beginning with a short, clear summary of the basics of quantum mechanics, the Workbook offers a chapter-by-chapter exposition in a highly interactive exercise and question format that allows readers to work through the main concepts discussed. Not simply a conventional workbook, the Quantum Chemistry Workbook encourages discovery and original reflection, allowing users, through its rigorous give and take, to discover the intriguing connections hidden within the science. The Workbook includes:

• A comparative overview of how basic concepts and principles actually work in free atoms, small molecules, polymers, and crystals
• A practical look at the approximation level of a one-electron type
• A complete examination of momentum space, with numerous conceptual illustrations
• Atomic units used throughout

An essential companion to any textbook on chemistry and physics, the Quantum Chemistry Workbook is ideal for professors interested in giving students a firm grasp of the working basics of the science. For students and professionals interested in pursuing the fundamentals of quantum chemistry on their own, the Workbook is an incomparable introduction and study tool.

This volume contains nine contributions, from leading scientists, which embrace the fundamentals of various aspects of the conceptual development of quantum chemistry. Topics dealt with include the behaviour of molecules in magnetic fields, the long-standing problem of the decoupling of nuclear from electron motion in molecules, the status of density functional theory, and the string model of chemical reactions. Insights into basic concepts are also presented, such as the nature of chemical bonding and molecular structure and the quantum mechanical problem of the phase space. Trends in the mathematical base of quantum chemistry, such as the methods of hyperspherical harmonics and of the wavelet transform are discussed. This work should be useful for researchers and graduate students of quantum and theoretical chemistry, quantum mechanics and chemical physics.

Chemical Generation and Reception of Radio- and Microwaves Anatoly L. Buchachenko Eugene L. Frankevich With this first critical overview in a decade, two internationally recognized authorities on spin chemistry make an important contribution to this timely topic in chemical physics. Two novel features of chemical reactions are described: The generation of radiowaves by reactions and the effects of electromagnetic waves on some chemical reactions. In this sense, this treatise formulates chemical radiophysics as a new field of chemical physics. The authors detail physical and chemical reaction mechanisms, the selection of nuclei by spin orientation and magnetic moment, (non)magnetic isotope separation and accumulation in reaction products, and NMR detection by nontraditional radiophysical methods. Coverage features new insights into chemical dynamics and reaction mechanisms. Chemical radiophysics offers new radiospectroscopy techniques of exquisite sensitivity. One brief chapter summarizes the physical basis by which electromagnetic fields could affect reactions of biological significance. Chemical Generation and Reception of Radio- and Microwaves is an essential reference for chemical physicists, physical organic chemists, material scientists, and radio- and biophysicists.

From the beginnings of modern chemistry, molecular structure has been a lively area of research and speculation. For more than half a century spectroscopy and other methods have been available to characterize the structures and shapes of molecules, particularly those that are rigid. However, most molecules are at least to some degree non-rigid and this non-rigidity plays an important role in such diverse areas as biological activity, energy transfer, and chemical reactivity. In addition, the large-amplitude vibrations present in non-rigid molecules give rise to unusual low-energy vibrational level patterns which have a dramatic effect on the thermodynamic properties of these systems. Only in recent years has a coherent picture of the energetics and dynamics of the conformational changes inherent in non-rigid (and semi-rigid) molecules begun to emerge. Advances have been made in a number of different experimental areas: vibrational (infrared and Raman) spectroscopy, rotational (microwave) spectroscopy, electron diffraction, and, most recently, laser techniques probing both the ground and excited electronic states. Theoretically, the proliferation of powerful computers coupled with scientific insight has allowed both empirical and ab initio methods to increase our understanding of the forces responsible for the structures and energies of non-rigid systems. The development of theory (group theoretical methods and potential energy surfaces) to understand the unique characteristics of the spectra of these floppy molecules has also been necessary to reach our present level of understanding. The thirty chapters in this volume contributed by the key speakers at the Workshop are divided over the various areas. Both vibrational and rotational spectroscopy have been effective at determining the potential energy surfaces for non-rigid molecules, often in a complementary manner. Recent laser fluorescence work has extended these types of studies to electronic excited states. Electronic diffraction methods provide radial distribution functions from which both molecular structures and compositions of conformational mixtures can be found. Ab initio calculations have progressed substantially over the past few years, and, when carried out at a sufficiently high level, can accurately reproduce (or predict ahead of time) experimental findings. Much of the controversy of the ARW related to the question of when an ab initio is reliable. Since the computer programs are readily available, many poor calculations have been carried out. However, excellent results can be obtained from computations when properly done. A similar situation exists for experimental analyses. The complexities of non-rigid molecules are many, but major strides have been taken to understand their structures and conformational processes.

Modern approaches to the theoretical computation and experimental determination of NMR shielding tensors are described in 29 papers based on lectures presented at the NATO ARW. All of the most popular computational methods are reviewed and recent progress is described in their application to chemical, biochemical, geochemical and materials science problems. Experimental studies on NMR shieldings in gases, liquids and solids are also included, with special emphasis placed upon the relationship between NMR shielding and geometric structure and upon tests of the accuracy of the various computational methods. Qualitative MO schemes and semi-empirical approaches are also considered in the light of the computational results. This should be a valuable book for anyone interested in how the NMR shielding tensor can be used to determine the geometric and electronic structures of molecules and solids.

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.

Chemistry as an exact science.- Computational bottlenecks in molecular orbital calculations.- Variational transition state theory calculations of concerted hydrogen atom tunneling in water clusters and formaldehyde / water clusters.- Double many-body expansion potential energy surface for O4(3A), dynamics of the O(3P) + O3(1A1) reaction, and second virial coefficients of molecular oxygen.- The self-consistent reaction field model for molecular computations in solution.- New symmetry theorems and similarity rules for transition structures.- A topological analysis of macromolecular folding patterns.- Molecular mechanics.- Predicting the three-dimensional structure of proteins by homology-based model building.- Understanding chemical reactivity through the intersecting-state model.- The states of an electron pair and photochemical reactivity.- Ab-initio modelling of chemical reactivity using MC-SCF and VB methods.- The supra-supra mechanism of forbidden and allowed cycloaddition reactions: an analysis a VB model.- Excited state proton transfer reactions.- An exploratory study to correlate experimental and theoretical acidities of organic molecules.- Molecules with "volcanic" ground hypersurfaces. Structure, stability and energetics.- Molecular hydrogen as a ligand in transition metal complexes.- Molecular orbital studies of reductive elimination reactions.- Laboratory projects in computational organic chemistry.

Dieses Buch behandelt die Computerapplikationen im Zeitraum 1970 bis 2000 in der Mitteldeutschen Chemieindustrie. Dabei wird die Wirkung von Algorithmen der Computerchemie in der Produktionssphare dargestellt. Zusatzlich zu diesen fachlich-mathematischen Darstellungen werden reportageartig Stimmungsbilder uber diese damals neue Disziplin der Chemie eingeblendet, also ein kulturhistorischer Background gegeben. Damit entsteht zugleich ein historischer Abriss der Chemieindustrie in Mitteldeutschland. Die Applikationen der Computerchemie bilden damals den Versuch der Modernisierung einer an sich im Althergebrachten verharrenden Chemie. Besonders die Einfuhrung der Fuzzy-Set-Theorie stellt jedoch die allein auf Machtausubung organisierten Leitungsstrukturen vor fast unloesbare Probleme. Die Breite der Applikationen von der Molekuldarstellung, der Datenbankrecherche, Fuzzy-Prozesskontrolle der Simulation der Karzinogenitat und des Sensorbaus und des Bioabbaus basiert auf einer geschickten multivariaten Verwendung der Algorithmen.

A concise textbook bridging quantum theory and spectroscopy! Designed as a practical text, Quantum Mechanical Foundations of Molecular Spectroscopy covers the quantum mechanical fundamentals of molecular spectroscopy from the view of a professional spectroscopist, rather than a theoretician. Written by a noted expert on the topic, the book puts the emphasis on the relationship between spectroscopy and quantum mechanics, and provides the background information and derivations of the subjects needed to understand spectroscopy including: stationary energy states, transitions between these states, selection rules, and symmetry. The phenomenal growth of all forms of spectroscopy over the past eight decades has contributed enormously to our understanding of molecular structure and properties. Today spectroscopy covers a broad field including the modern magnetic resonance techniques, non-linear, laser and fiber-based spectroscopy, surface and surface-enhanced spectroscopy, pico- and femtosecond time resolved spectroscopy, and many more. This up-to-date resource discusses several forms of spectroscopy that are used in many fields of science, such as fluorescence, surface spectroscopies, linear and non-linear Raman spectroscopy and spin spectroscopy. This important text: Contains the physics and mathematics needed to understand spectroscopy Explores spectroscopic methods the are widely used in chemistry, biophysics, biology, and materials science Offers a text written by an experienced lecturer and practitioner of spectroscopic methods Includes detailed explanations and worked examples Written for chemistry, biochemistry, material sciences, and physics students, Quantum Mechanical Foundations of Molecular Spectroscopy provides an accessible text for understanding molecular spectroscopy.

Over the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments. Multiscale Dynamics Simulations covers methods including DFT/MM-MD, DFTB and semi-empirical QM/MM-MD, DFT/MMPOL as well as Machine-learning approaches to all of the above. Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options so that they can better chart their course in the nano/bio world.

This reference on current VB theory and applications presents a practical system that can be applied to a variety of chemical problems in a uniform manner. After explaining basic VB theory, it discusses VB applications to bonding problems, aromaticity and antiaromaticity, the dioxygen molecule, polyradicals, excited states, organic reactions, inorganic/organometallic reactions, photochemical reactions, and catalytic reactions. With a guide for performing VB calculations, exercises and answers, and numerous solved problems, this is the premier reference for practitioners and upper-level students.