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.

This book provides the reader with a unified understanding of the rapidly expanding field of molecular materials and devices: electronic structures and bonding, magnetic, electrical and photo-physical properties, and the mastering of electrons in molecular electronics. This revised edition includes updates and additions on hot topics such as molecular spintronics (the role of spin in electron transport) and molecular machines (how electrons can generate molecular motions). Chemists will discover how to understand the relations between electronic structures and properties of molecular entities and assemblies, and to design new molecules and materials. Physicists and engineers will realize how the molecular world fits in with their need for systems flexible enough to check theories or provide original solutions to exciting new scientific and technological challenges. The non-specialist will find out how molecules behave in electronics at the most minute, sub-nanosize level.

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.

Nuclear magnetic resonsance (NMR) spectrocopy is the most powerful research tool used in chemistry today, but many chemists have yet to realize its true potential. Recent advances in NMR have led to a formidable array of new techniques - and acronyms - which leaves even the professional spectroscopist bewildered. How, then, can chemists decide which approach will solve their particular structural or mechanistic problem?

This book provides a non-mathematical, descriptive approach to modern NMR spectroscopy, taking examples from organic, inorganic, and biological chemistry. It also contains much practical advice about the acquisition and use of spectra. Starting from the simple 'one pulse' sequence, the text employs a 'building block' approach to lead naturally to multiple pulse and two-dimensional NMR. Spectra of readily available compounds illustrate each technique. One- and two- dimensional methods are integrated in three chapters which show how to solve problems by making connections between spins through bonds, through space, or through exchange. There are also chapters on spectrum editing and solids. The final chapter contains a case history which attempts to weave the many strands of the text into a coherent strategy.

This second edition reflects the progress made by NMR in the past few years; there is a greater emphasis on inorganic nuclei; some two-colour spectra are used; the treatment of heteronuclear experiments has moved from direct to 'inverse' detection; many new examples and spectra have been included; and the literature to early 1992 has been covered.

An accompanying text, Modern NMR spectroscopy: A workbook of chemical problems, by Jeremy Sanders, Edwin Constable, and Brian Hunter, is available from OUP. Using a combination of worked examples and set problems, this workbook provides a practical guide to the accurate interpretation of NMR spectra, which will be of value to students and professional scientists alike.

This textbook is intended for undergraduate and graduate students pursuing courses in chemistry and allied fields. It includes fundamental concepts, equations involved in organic reactions, chemical bonds (ionic and covalent bonds), hybridization, representation of a chemical reaction and mechanism of organic reactions. The book also discusses the displacement of bonding electrons involving inductive effect, electromeric effect, mesomeric effect, hyperconjugative effect and resonance. A number of organic reactions involving formation of intermediates such as carbocations, carbanions, free radicals, carbenes, nitrenes and benzynes have also been included. It also discusses different types of reagents involved in a chemical reactions along with types of additional reactions and its detailed mechanism. The book also includes the use of pedagogical elements such as multiple choice questions and end of chapter exercises to aid self-learning among students

Designed for science students, this book provides an introduction to atomic and molecular structure and bonding. Following two initial chapters on atomic structure and the electronic properties of atoms and molecules, the book is largely organized according to molecule size, moving from an examination of diatomic molecules in Chapter Three to the infinitely large atomic clusters in Chapter Six.

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.

Why do molecules adopt particular shapes? What determines the physical and chemical properties of a material? Molecular Modelling and Bonding answers these questions by introducing the ideas behind molecular and quantum mechanics, using a largely non-mathematical approach. Atomic and molecular orbitals, computational chemistry and bonding in solids are also discussed. A Case Study, Molecular Modelling in Drug Design, explores ways in which computer modelling, in conjunction with experimental techniques, is used to design new drugs. The accompanying CD-ROM illustrates applications of molecular and quantum mechanics, and includes many of the structures and orbitals illustrated in the text. It provides the programs necessary to view orbitals and 3D structures. The Molecular World series provides an integrated introduction to all branches of chemistry for both students wishing to specialise and those wishing to gain a broad understanding of chemistry and its relevance to the everyday world and to other areas of science. The books, with their Case Studies and accompanying multi-media interactive CD-ROMs, will also provide valuable resource material for teachers and lecturers. (The CD-ROMs are designed for use on a PC running Windows 95, 98, ME or 2000.)

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.

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.

In den naturwissenschaftlichen Studiengangen erwerben Studenten/innen in den ersten beiden Semestern die Grundlagen fur eine mathematische Behandlung der fachspezifischen Probleme. An diese Studenten wendet sich das Lehrbuch. Es entwickelte sich aus dem Vorlesungsstoff des Autors, der die Vorlesung "Mathematik fur Chemiker" an der TU Munchen seit vielen Jahren anbietet. Es ist das Ziel dieses Lehrbuchs, den Studenten/innen das sichere Beherrschen mathematischer Methoden zu vermitteln und sich zu orientieren. Zahlreiche Beispiele erlautern und erganzen den Stoff, mathematische Beweise sind nur abgeleitet, wenn sie dem besseren Verstandnis dienen. Zahlreiche Ubungen mit unterschiedlichem Schwierigkeitsgrad sollen den Leser zur Auseinandersetzung mit dem Stoff anregen."

Systeme aus Elektronen und Atomkemen sind sehr komplexe Systeme. Das mag zuerst verwundem, da zwischen den Teilchen reine Coulomb-Wechsel- wirkungen vorliegen, man vergiBt aber oft dabei, daB ein wei teres - bisher unverstandenes - Naturgesetz (das Pauli-Prinzip) zu der Moglichkeit un- endlich verschiedener Strukturen filhren kann, von denen viele mit hoher Wahrscheinlichkeit in der Natur verwirklicht werden und ineinander tiber- gehen konnen, wenn es die makroskopischen Verhliltnisse und bestimmte Symmetrievoraussetzungen zulassen, die mit dem Spin der Teilchen zusam- menhiingen. Wegen der Kleinheit der Teilchen ist ihr Verhalten akausal und kann nur durch Wahrscheinlichkeitsaussagen (Wellenmechanik) beschrieben wer- den. Aufgabe der Theoretischen Chemie ist es also, die Verstiindnislehre der Chemie in diesem Sinne zu formulieren und anzuwenden. Man kann daher durchaus feststellen, daB insbesondere die Chemie, aber auch Teile der Biochemie, Astrophysik oder Pharmazie (urn einige zu nen- nen) die Lehre vom Verhalten von Elektronen und Atomkemen darstellen, und daB dadurch sinnvollerweise unter Theoretischer Chemie alle physi- kalischen Aspekte der o.g. Bereiche (insbesondere die Physikalische Che- mie) subsumiert werden mtissen, soweit sie sich unmittelbar theoretisch oder halbtheoretisch mit der chemischen Materie beschiiftigen, ohne jedoch nliher auf die inneren Strukturen der Atomkeme einzugehen (Kemphysik). Die Chemie beweist tiberzeugend, wie komplex und unerwartet (filr die Nicht-Theoretiker) sich chemische Materie, also Systeme aus Elektronen und Atomkemen verhalten konnen.

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.

This book addresses the move towards quantum communications, in light of the recent technological developments on photonic crystals and their potential applications in systems. The authors present the state of the art on extensive quantum communications, the first part of the book being dedicated to the relevant theory; quantum gates such as Deutsch gates, Toffoli gates and Dedekind gates are reviewed with regards to their feasibility as electronic circuits and their implementation in systems, and a comparison is performed in parallel with conventional circuits such as FPGAs and DSPs. The specifics of quantum communication are also revealed through the entanglement and Bell states, and mathematical and physical aspects of quantum optical fibers and photonic crystals are considered in order to optimize the quantum transmissions. These concepts are linked with relevant, practical examples in the second part of the book, which presents six integrated applications for quantum communications.

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.

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.

Karl Jug hat dieses Buch fur Chemiestudenten nach dem Diplomvorexamen geschrieben. Es baut auf die Grundvorlesung "Mathematik fur Chemiker" auf. Das Interesse an mathematischen Methoden ist seit Erscheinen der ersten Auflage nicht nur in der Technischen und Theoretischen Chemie wesentlich starker geworden. Der Autor hat deshalb die Darstellung durch anschauliche Beispiele und Ubungsaufgaben erweitert und so das Selbststudium erleichtert. In der zweiten Auflage ist der Integralteil der Vektoranalyse vervollstandigt, und Generatoren in der Gruppentheorie und numerische Losungsmethoden bei Differentialgleichungen sind neu hinzugekommen. Ein umfangreicher Anhang mit Losungen fur die Ubungen erganzt die Darstellung.

The prediction of crystal structures from first principles has been one of the grand challenges for computational methods in chemistry and materials science. The goal of being able to reliably predict crystal structures at an atomistic level of detail, given only the chemical composition as input, presents several challenges. A solution to the crystal structure prediction challenge requires advances in several areas of computational chemistry. Theoretical chemists have naturally been drawn to these challenges from an academic perspective, while the development of methods for solving the problem of crystal structure prediction has also been motivated by a growing range of applications where reliable structure prediction is sought and could guide experimentation. Crystal structure predictions have been used to study organic molecules such as polymorphism of pharmaceutical molecules, where changes in crystal form can lead to changes in important physical and chemical properties, which must be strictly controlled in a pharmaceutical product, or inorganic materials where the discovery and computational design of new materials with targeted properties, such as porosity, electronic or mechanical properties are necessary. However, the communities addressing methods and applications in organic and inorganic crystal structure prediction have largely remained separate, due to the different approaches that have been used in these two areas. The community as a whole will benefit from the cross-fertilisation of ideas and methods in this volume, as well as from bringing theoreticians together with interested experimentalists. The volume will appeal to researchers from computational chemistry, informatics, physics (applying solid state electronic structure methods) and materials science in the development of methods. Applications of the methods also cover several fields, including crystallography, crystal engineering, mineralogy and pharmaceutical materials. This volume gathers key researchers representing the full scientific scope of the topic, including the developers of methods and software, those developing the application of the methods and interested experimentalists who may benefit from advances in predictive computational methods. In this volume the topics covered include: Structure searching methods Crystal structure evaluation: calculating relative stabilities and other criteria Applications of crystal structure prediction - organic molecular structures Applications of crystal structure prediction - inorganic and network structures

Personal Computer (PC) werden immer h{ufiger als "Arbeitsplatzcomputer" auchin technischen Bereichen eingesetzt. Ihre Verwendung in Labor, Versuchs- undPr}ffeld st|~t jedoch auf Schwierigkeiten oder f}hrt gar zu Fehlschl{gen, weil M|glichkeiten und Grenzen dieser Ger{te falsch eingesch{tzt werden, weil die Anpassung an den technischen Proze~ unzureichend ist oder die Programmierung des Rechners unzweckm{~ig. Hiersetzt das Buch an, vermittelt Grundlagen, zeigt Wege und Beispiele auf, wie bislang "von Hand" nur unvollst{ndig oder m}hsam zu bew{ltigende Me~aufgabenmit Hilfe eines PC erfolgreich, effizient und "richtiger" gel|st werden k|nnen. Ziel des Buches ist es, dem Leser Entscheidungshilfen zur Auswahl geeigneter Personalcomputer, von Peripherie-Hardware und Software an die Hand zu geben und ihm wichtige Voraussetzungen mitzugeben, um die vielf{ltigen Eigenschaften von Personalcomputern wirkungsvoll zu nutzen und Me~probleme souver{n bearbeiten zu k|nnen.

QuickStudy Chemistry Flash Cards contain 1,000 cards and covers:

elements, symbols & names

families of elements

ion names & formulas

compound names & formulas

molecular geometries

and much more

This brilliant text, a completely original manifesto, covers quantum mechanics from a time-dependent perspective in a unified way from beginning to end. Intended for upper-level undergraduate and graduate courses in quantum mechanics, this text will change the way people think about and teach about quantum mechanics in chemistry and physics departments.

Die Massenspektrometrie ist ein wichtiges Werkzeug des Chemikers und Biochemikers. Durch die explosionsartige Entwicklung bei den Geratetechniken und Ionisierungsverfahren sind Studenten wie Praktiker mit einer Be- griffsvielfalt konfrontiert, die Lehrbucher nicht mehr abdecken konnen. Das Buch fullt diese Lucke und gibt einen breit gefacherten, lexikalisch geordneten Uberblick.

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

Elementare, gleichzeitig exakte Einfuhrung in das Thema. Gezeigt werden fur technisch wichtige Fragestellungen sowohl strenge als auch Naherungsloesungen, insbesondere erste Abschatzungen auch komplizierter Vorgange. Exemplarisch wird an Beispielen aus verschiedenen Bereichen das breite Anwendungsgebiet verdeutlicht und die UEbertragbarkeit des Vorgehens demonstriert. Tabellen der benoetigten Stoffgroessen erleichtern die direkte Anwendung. Damit wendet sich das Buch gleichzeitig an den Ingenieur in der Praxis.