Quantum behavior encompasses a large fraction of modern science and technology, including the laws of chemistry and the properties of crystals, semiconductors, and superfluids. This graduate-level text presents the basic principles of quantum mechanics using modern mathematical techniques and theoretical concepts, such as hermitian operators, Hilbert space, Dirac notation, and ladder operators. The first two chapters serve as an introduction to quantum theory with a discussion of wave motion and Schrödinger's wave mechanics. Coverage then details the fundamental principles of quantum mechanics. Throughout, basic theory is clearly illustrated and applied to the harmonic oscillator, angular momentum, the hydrogen atom, the variation method, perturbation theory, and nuclear motion. This volume is the ideal textbook for beginning graduate students in chemistry, chemical physics, molecular physics and materials science.

This book provides a detailed presentation of modern quantum theories for treating the reaction dynamics of small molecular systems. Its main focus is on the recent development of successful quantum dynamics theories and computational methods for studying the molecular reactive scattering process, with specific applications given in detail for a number of benchmark chemical reaction systems in the gas phase and the gas surface. In contrast to traditional books on collision in physics focusing on abstract theory for nonreactive scattering, this book deals with both the development and the application of the modern reactive or rearrangement scattering theory, and is written in a fashion in which the development of the reactive scattering theory is closely coupled with its computational aspects for practical applications for realistic molecular reactions. The volume includes such topics as methods for calculating rovibrational states of molecules, fundamental quantum theory for scattering (nonreactive and reactive), modern time-independent computational methods for reactive scattering, general time-dependent wave packet methods for reactive scattering, dynamics theory of chemical reactions, dynamics of molecular fragmentation, semiclassical description of quantum mechanics, and also some useful appendices.The book is intended for the reader to not only understand the molecular reaction dynamics from the fundamental scattering theory, but also utilize the provided computational methodologies in their practical applications. It should benefit graduate students and researchers in the field of chemical physics.

The description of quantum systems is fundamental to an understanding of many problems in chemistry and physics. This volume records a representative slection of the papers delivered at the second European Workshop on Quantum Systems in Chemistry and Physics which was held at Jesus College, Oxford, April 6-9, 1997. The purpose of this international Workshop was to bring together chemists and physicists with a common interest--the quantum mechanical many-body problem--and to encourage collaboration and exchange of ideas on the fundamentals by promoting innovative theory and conceptual development rather than improvements in computatorial techniques and routine applications.
Key Features
* Covers the following topics:
* Density matrices and density functional theory
* Electron correlation
* Relativistic effects
* Valence theory
* Nuclear motion
* Response theory
* Condensed matter
* Chemical reactions

The description of quantum systems is fundamental to an understanding of many problems in chemistry and physics. This volume records a representative slection of the papers delivered at the second European Workshop on Quantum Systems in Chemistry and Physics which was held at Jesus College, Oxford, April 6-9, 1997. The purpose of this international Workshop was to bring together chemists and physicists with a common interest--the quantum mechanical many-body problem--and to encourage collaboration and exchange of ideas on the fundamentals by promoting innovative theory and conceptual development rather than improvements in computatorial techniques and routine applications.
Key Features
* Covers the following topics:
* Density matrices and density functional theory
* Electron correlation
* Relativistic effects
* Valence theory
* Nuclear motion
* Response theory
* Condensed matter
* Chemical reactions

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.

Free radicals are used as reactive intermediates in a wide range of organic syntheses as well as playing an important role in biological systems and industrial processes. Free radical chemistry is a rapidly developing area, with applications not only in chemistry but also in processes related to the environment, biology, drug research and medicine. General Aspects of the Chemistry of Radicals is an introductory book, discussing methods of formation and detection of free radicals, the rate of their reactions and their thermochemistry. The book closely examines the reactivity of free radical reactions, rate constants and temperature dependence, important in predicting the behaviour of yet unstudied systems and validating reaction mechanisms. General Aspects of the Chemistry of Radicals is written for researchers working in environmental and material sciences, organic, inorganic and physical organic chemistry. It will also be of interest to biochemists and molecular biologists working with the effects of free radicals on living systems.

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.

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

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.

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 originated out of a desire to combine topics on vibrational absorption, Raman scattering, vibrational circular dichroism (VCD) and Raman optical activity (VROA) into one source. The theoretical details of these processes are presented in ten different chapters. Using dispersive and Fourier transform techniques, the instrumentation involved in these spectral measurements are given in three chapters. Major emphasis is placed on the newer techniques, i.e. VCD and VROA, with the conventional vibrational absorption and vibrational Raman scattering methods incorporated as natural parts of the newer methods.

Features of this book:

Comprehensive coverage of vibrational circular dichroism and vibrational Raman optical activity.

Coverage of theoretical and instrumental details.

A comprehensive survey of VCD and VROA applications is included, so that the reader can get an overview of theory, instrumentation and applications in one source.

The topics covered are of an advanced level, which makes this book invaluable for graduate students and practising scientists in vibrational spectroscopy.
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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.

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.

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.

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.

"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 addresses the problem of teaching the Electronic Structure and Chemical Bonding of atoms and molecules to high school and university students. It presents the outcomes of thorough investigations of some teaching methods as well as an unconventional didactical approach which were developed during a seminar for further training organized by the University of Bordeaux I for teachers of the physical sciences.The text is the result of a collective effort by eleven scientists and teachers: physicists and chemists doing research at the university or at the CRNS, university professors, and science teachers at high-school or university level.While remaining wide open to the latest discoveries of science, the text also offers a large number of problems along with their solutions and is illustrated by several pedagogic suggestions. It is intended for the use of teachers and students of physics, chemistry, and of the physical sciences in general.

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 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 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.

The study of the structure of molecular systems is an enduring area of research. This series is devoted to bringing together articles from leading workers in the field that draw together recent theoretical and experimental results and advances in understanding.

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 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.