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 offers an accessible approach to the subject of mathematics which divides the topic into smaller units, guiding students through questions, exercises and problems designed to slowly increase student confidence and experience. The sequence of studies is individualised according to performance and can be regarded as full tutorial course. The study guide satisfies two objectives simultaneously: firstly it enables students to make effective use of the textbook and secondly it offers advice on the improvement of study skills. Empirical studies have shown that the student's competence for using written information has improved significantly by using this study guide. The new edition includes a new chapter on Fourier integrals and Fourier transforms, numerous sections had been updated, 30 new problems with solutions had been added. The interactive study guide has seen a substantial update.

Over the past few decades, experimental excited state chemistry has moved into the femtochemistry era, where time resolution is short enough to resolve nuclear dynamics. Recently, the time resolution has moved into the attosecond domain, where electronic motion can be resolved as well. Theoretical chemistry is becoming an essential partner in such experimental investigations; not only for the interpretation of the results, but also to suggest new experiments. This book provides an integrated approach. The three main facets of excited-state theoretical chemistry; namely, mechanism, which focuses on the shape of the potential surface along the reaction path, multi-state electronic structure methods, and non-adiabatic dynamics, have been brought together into one volume. Theoretical Chemistry for Electronic Excited States is aimed at both theorists and experimentalists, involved in theoretical chemistry, in electronic structure computations and in molecular dynamics. The book will provide both with the knowledge and understanding to discover ways to work together more closely through its unified approach.

This thesis addresses two important and also challenging issues in the research of chemical reaction dynamics of F+H2 system. One is to probe the reaction resonance and the other is to determine the extent of the breakdown of the Born-Oppenheimer approximation (BOA) experimentally. The author introduces a state-of-the-art crossed molecular beam-scattering apparatus using a hydrogen atom Rydberg "tagging" time-of-flight method, and presents thorough state-to-state experimental studies to address the above issues. The author also describes the observation of the Feshbach resonance in the F+H2 reaction, a precise measurement of the differential cross section in the F+HD reaction, and validation of a new accurate potential energy surface with spectroscopic accuracy. Moreover, the author determines the reactivity ratio between the ground state F(2P3/2) and the excited state F*(2P1/2) in the F+D2 reaction, and exploits the breakdown of BOA in the low collision energy.

The new edition of this best-selling textbook addresses the difficulties that can arise with the mathematics that underpins the study of symmetry, and acknowledges that group theory can be a complex concept for students to grasp. Molecular Symmetry and Group Theory is based around a series of programmes that help students learn at their own pace and enable them to understand the subject fully. Readers are taken through a series of carefully constructed exercises, designed to simplify the mathematics and give them a full understanding of how this relates to the chemistry. The second edition has been revised and expanded and includes a new chapter on the projection operator method. This is used to calculate the form of the normal modes of vibration of a molecule and the normalised wave functions of hybrid orbitals or molecular orbitals.
Features:

• A concise, gentle introduction to symmetry and group theory
• Takes a programmed learning approach
• New material on projection operators, and the calculation of normal modes of vibration and normalised wave functions of orbitals.

"Quantum Chemistry" is the course material of a European Summer School in Quantum Chemistry, organized by Bj-rn O. Roos. It consists of lectures by outstanding scientists who participate in the education of students and young scientists. The book has a wider appeal as additional reading for University courses. Contents: P.-A. Malmquist: Mathematical Tools in Quantum Chemistry J. Olsen: The Method of Second Quantization P.R. Taylor: Molecular Symmetry and Quantum Chemistry B.O. Roos: The Multiconfigurational (MC) Self-Consistent Field (SCF) Theory P.E.M. Siegbahn: The Configuration Interaction Method T. Helgaker: Optimization of Minima and Saddle Points P.R. Taylor: Accurate Calculations and Calibration U. Wahlgren: Effective Core Potential Method

What is quantum mechanics? Learn from the experts in the ALL-NEW LADYBIRD EXPERT SERIES A clear, simple and entertaining introduction to the weird, mind-bending world of the very, very small. Written by physicist and broadcaster Professor Jim Al-Khalili, Quantum Mechanics explores all the key players, breakthroughs, controversies and unanswered questions of the quantum world. You'll discover: - How the sun shines - Why light is both a wave and a particle - The certainty of the Uncertainty Principle - Schrodinger's Cat - Einstein's spooky action - How to build a quantum computer - Why quantum mechanics drives even its experts completely crazy 'Jim Al-Khalili has done an admirable job of condensing the ideas of quantum physics from Max Planck to the possibilities of quantum computers into brisk, straightforward English' THE TIMES Learn about other topics in the Ladybird Experts series including The Big Bang, Gravity, Climate Change and Evolution. Written by the leading lights and most outstanding communicators in their fields, the Ladybird Expert books provide clear, accessible and authoritative introductions to subjects drawn from science, history and culture. For an adult readership, the Ladybird Expert series is produced in the same iconic small format pioneered by the original Ladybirds. Each beautifully illustrated book features the first new illustrations produced in the original Ladybird style for nearly forty years.

This book deals with a central topic at the interface of chemistry and physics - the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics or, as an approximation, classical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a detailed presentation of transition-state theory which plays an important role in practice, and a comprehensive discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems.

The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry. Quantum chemistry continues to grow with remarkable success particularly due to rapid progress in supercomputers. The usefulness of quantum chemistry is almost limitless. Its application covers not only physical chemistry but also organic and inorganic chemistry, physics, and life sciences. This book deals with all of these topics. Frontiers of Quantum Chemistry is closely related to the symposium of the same name held at Kwansei Gakuin University at Nishinomiya, Japan, in November 2015. The book's contributors, however, include not only invited speakers at the symposium but also many other distinguished scientists from wide areas of quantum chemistry around the world.

This book is a personal account of some aspects of the emergence of modern science, mostly from the viewpoint of those branches of physics which provided the much needed paradigm shift of "more is different" that heralded the advent of complexity science as an antidote to the purely reductionist approach in fundamental physics. It is also about the humans that have helped to shape these developments, including personal reminiscences and the realization that the so-called exact sciences are inevitably also a social endeavour with all its facets. Served by the razor-sharp wit of the author, this erudite ramble is meant to be neither comprehensive nor systematic, but its generous insights will give the inquisitive academically trained mind a better understanding of what science, and physics in particular, could or should be about.

This book provides deep insight into the physical quantity known as chemical activity. The author probes deep into classical thermodynamics in Part I, and then into statistical thermodynamics in Part II, to provide the necessary background. The treatment has been streamlined by placing some background material in appendices. Chemical Activity is of interest not only to those in chemical thermodynamics, but also to chemical engineers working with mass transfer and its applications - for example, separation methods.

Quantum mechanics - central not only to physics, but also to chemistry, materials science, and other fields - is notoriously abstract and difficult. Essential Quantum Mechanics is a uniquely concise and explanatory book that fills the gap between introductory and advanced courses, between popularizations and technical treatises.
By focusing on the fundamental structure, concepts, and methods of quantum mechanics, this introductory yet sophisticated work emphasizes both physical and mathematical understanding. A modern perspective is adopted throughout - the goal, in part, being to gain entry into the world of 'real' quantum mechanics, as used by practicing scientists.
With over 60 original problems, Essential Quantum Mechanics is suitable as either a text or a reference. It will be invaluable to physics students as well as chemists, electrical engineers, philosophers, and others whose work is impacted by quantum mechanics, or who simply wish to better understand this fascinating subjects.

The weak or non-conventional hydrogen bond has been the subject of intense scrutiny over recent years. Now available in paperback, this highly acclaimed book provides a critical assessment on this interesting and occasionally controverstial interaction type.

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost. This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature. The book begins with a self-contained review of ground-state DFT, followed by a detailed and pedagogical treatment of the formal framework of TDDFT. It is explained how excitation energies can be calculated from linear-response TDDFT. Among the more advanced topics are time-dependent current-density-functional theory, orbital functionals, and many-body theory. Many applications are discussed, including molecular excitations, ultrafast and strong-field phenomena, excitons in solids, van der Waals interactions, nanoscale transport, and molecular dynamics.

Die Berechnung der Konstanten der potentiellen Energie der MolekiUe ist eines der Hauptprobleme in der Auswertung der Molekiilspektren ((0:32), S. 28, (0:21), S. 59). Diese Konstanten der potentiellen Energie bzw. Kraftkonstanten der Molekille ermoglichen die Gewinnung von Aussagen iiber jede einzelne Bindung im Molekill, wie dies neben der quantentheoretischen Methode nur noch wenige Methoden fUr vielatomige Molekiile gestatten (7:6). Damit stellt die Kraftkonstantenrechnung ein Hilfsmittel zur Kliirung bindungstheoretischer Strukturfragen chemischer Verbindungen dar. Die experimentellen Grof3en oder Observablen stellen die Schwingungs- frequenzen der Molekiile dar, wie sie mit Ultrarot-und Raman-Spektren-Ge- raten gewonnen werden, die in der sog. Spektralmatrix zusammengefa t wer- den. Weiterhin gehen in die Rechnung noch die Valenzwinkel, die Gleichge- wichtsabstande und die Massen ein, die in der Matrix der kinetischen Energie zusammengefa t werden. Die Berechnung der Matrix der Konstanten der potentiellen Energie erfolgt klassisch nach der Theorie der kleinen Schwingungen, wobei das Molektil als ein mechanisches Punktsystem angesehen wird, dessen klassische Schwingungsfre- quenzen mit den quantentheoretischen Strahlungsfrequenzen flir den Dbergang zwischen Grundzustand und dem ersten angeregten Schwingungszustand des Molekills gleichgesetzt werden kann ((0:27), S. 168). Auch fUr die quantentheoretische Theorie der moglichen EnergiezusUinde von Molekiilen stellen die klassischen Schwingungsfrequenzen die entscheidenden Parameter dar ((0:27), S. 168, (0: 1 06), S. 49).

The chemist's approach to the understanding of matter and its chemical transformations is to take a microscopic view, connecting experimental observation with the properties of the consitutent molecules. Atoms and subatomic particles do not obey the classical laws of mechanics but conform rather to the laws of quantum mechanics. Quantum mechanics is thus of central importance in chemistry. In order to understand the behaviour of molecules and their constituent particles it is necessary to have a thorough grounding in the principles and applications of quantum mechanics.

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.

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.

To understand matter and its chemical transformations it is necessary to take a microscopic view, however, at this microscopic level atoms and sub-atomic particles do not obey the classical laws of mechanics that pertain to the everyday macroscopic world. They obey the laws of quantum mechanics.

The aim of this book is to explain the fundamentals of quantum mechanics from the point of view of chemistry; to describe areas of chemistry where quantum mechanics is most important; and to show how quantum mechanics is applied to chemical problems. To this end, the book is divided into two parts: the first deals with the foundations of quantum mechanics, and the second is a tool kit for applying quantum mechanics to chemical problems.

Although advanced mathematics has been kept to a minimum, the nature of the subject means a certain amount of mathematics is necessary and it is assumed readers will be familiar with a typical first year mathematics course.

All chemistry students need a basic understanding of quantum theory and its applications in atomic and molecular structure and spectroscopy. This book provides a gentle introduction to the subject with the required background in physics and mathematics kept to a minimum. It develops the basic concepts needed as background. The emphasis throughout is on the physical concepts and their application in chemistry, especially to atoms and to the periodic table of elements

This volume introduces readers to some of the latest research applications of physical chemistry. The compilation of this volume was motived by the tremendous increase of useful research work in the field of physical chemistry and related subjects in recent years, and the need for communication between physical chemists, physicists, and biophysicists. This volume reflects the huge breadth and diversity in research and the applications in physical chemistry and physical chemistry techniques, providing case studies that are tailored to particular research interests. It examines the industrial processes for emerging materials, determines practical use under a wide range of conditions, and establishes what is needed to produce a new generation of materials.

The first introductory text of its kind, this inexpensive primer will provide first and second year students in chemistry, physics, and biochemistry with a clear, accessible introduction to the electronic structure and quantised energy levels in atoms and molecules. Lecturers have long been seeking a text which will lay the foundations for students taking a first course in spectroscopic methods, and this Primer provides a perfect supplement to core texts, which do not cover the subject adequately.

It is the purpose of this important book - now available in paperback for the first time - to show that a theory can be developed to underpin the molecular structure hypothesis - that the atoms in a molecule are real, with properties predicted and defined by the laws of quantum mechanics can be incorporated into the resulting theory - a theory of atoms in molecules. The book is aimed at those scientists responsible for performing the experiments and collecting the observations on the properties of matter at the atomic level, in the belief that the transformation of qualitative concepts into a qualitative theory will serve to deepen our understanding of chemistry.

Die modernen Entwicklungen der Theorie der CRT werden beschrieben und umfangreich dokumentiert. Fur die praktische Anwendung werden diese Modelle eingeordnet und bewertet. Die Modelle der Katalyse und Diffusionsphanomene werden detailliert behandelt, insbesondere in poroesen Medien (Zeolithen, Clays, Nanotubes). Moderne theoretische Methoden wie Molekulardynamik, Monte Carlo- und Quantenchemie werden dargestellt. Adsorption und Desorption in der Katalyse werden sowohl theoretisch als auch experimentell eingehend beschrieben. Zusatzlich wird sehr umfassend die vorhandene Literatur behandelt und bewertet. Damit ist das Buch eine sehr umfassende Darstellung des Status quo, zur Einarbeitung und als UEbersicht fur Ingenieure und Wissenschaftler in Forschung, Entwicklung und Lehre, in Chemie, chemischer Technik/Verfahrenstechnik und angrenzenden Gebieten.