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.

There is hardly another principle in physics with wider scope of applicability and more far-reaching consequences than Pauli's exclusion principle. This book explores the principle's origin in the atomic spectroscopy of the early 1920s, its subsequent embedding into quantum mechanics, and later experimental validation with the development of quantum chromodynamics. The reconstruction of this crucial historic episode provides an excellent foil to reconsider Kuhn's view on incommensurability. The author defends the prospective rationality of the revolutionary transition from the old to the new quantum theory around 1925 by focusing on the way Pauli's principle emerged as a phenomenological rule 'deduced' from some anomalous phenomena and theoretical assumptions of the old quantum theory. The subsequent process of validation is historically reconstructed and analysed within the framework of 'dynamic Kantianism'. The variety of themes skilfully interwoven in this book will appeal to philosophers, historians, scientists and anyone interested in philosophy.

The articles in this book summarize the work presented at the mid-term workshop of the COST (European Cooperation in the Fields of Scientific and Technical Research) action on Nanostructured Materials, which was held in October 2001 in Limerick, Ireland. The collection gives an excellent overview of the state-of-the-art, topical research areas in this field, and the progress made by the coordinated research projects. The articles cover synthesis, physical properties and characterization of nanostructured materials, such as magnetic and ferroelectric nanoparticles, nanoparticles in biological systems, metallic nanoparticles, nanocomposites, particle-reinforced polymers, semiconductor nanoparticles and thin films.

This book presents Maple solutions to a wide range of problems relevant to chemical engineers and others. Many of these solutions use Maple's symbolic capability to help bridge the gap between analytical and numerical solutions. The readers are strongly encouraged to refer to the references included in the book for a better understanding of the physics involved, and for the mathematical analysis. This book was written for a senior undergraduate or a first year graduate student course in chemical engineering. Most of the examples in this book were done in Maple 10. However, the codes should run in the most recent version of Maple. We strongly encourage the readers to use the classic worksheet (*. mws) option in Maple as we believe it is more user-friendly and robust. In chapter one you will find an introduction to Maple which includes simple basics as a convenience for the reader such as plotting, solving linear and nonlinear equations, Laplace transformations, matrix operations, 'do loop,' and 'while loop. ' Chapter two presents linear ordinary differential equations in section 1 to include homogeneous and nonhomogeneous ODEs, solving systems of ODEs using the matrix exponential and Laplace transform method. In section two of chapter two, nonlinear ordinary differential equations are presented and include simultaneous series reactions, solving nonlinear ODEs with Maple's 'dsolve' command, stop conditions, differential algebraic equations, and steady state solutions. Chapter three addresses boundary value problems.

When this book was first published in 1984, the discovery of laser-induced mutliphoton chemical reactions had led to a resurgence of interest in the theory of unimolecular reactions. Attempts to explain these phenomena had been built on a very imperfectly understood theory of thermal unimolecular reactions. In this book, Professor Pritchard presents a treatment that dissects the unimolecular reaction process into a sequence of distinct phases, so that the assumptions of the theory can be clearly seen, and confusion over the theory avoided. As such it provides a self-consistent foundation upon which to begin to treat these phenomena. Postgraduate students and research workers in physical chemistry will find this an invaluable textbook on a topic that has suddenly become of primary importance.

The interest in molecular organic materials is tremendous, driven by the need to find new materials with desirable properties. This book aims to bring the materials and surface science communities together, integrating physics and chemistry in a non-technical manner, ensuring this fascinating field can be understood by a multi disciplinary audience. Starting with basic physical concepts and synthetic techniques, the book describes how molecules assemble into highly ordered structures as single crystals and thin films, with examples of characterization, morphology and properties. Special emphasis is placed on the importance of surfaces and interfaces. The final chapter gives a personal view on future possibilities in the field. Written for beginners and experienced chemists, physicists and material scientists, this will be a useful introduction to the field of molecular organic materials.

This book offers an introduction to photochemistry for students with a minimal background in physical chemistry and molecular quantum mechanics. The focus is from a theoretical perspective and highlights excited state dynamics. The authors, experienced lecturers, describe the main concepts in photochemical and photophysical processes that are used as a basis to interpret classical steady-state experimental results (essentially product branching ratios and quantum yields) and the most advanced time-resolved techniques. A significant portion of the content is devoted to the computational techniques present in quantum chemistry and molecular dynamics.With its short summaries, questions and exercises, this book is aimed at graduate students, while its theoretical focus differentiates it from most introductory textbooks on photochemistry.

There exists a wide variety of patterns in nature, from inert matter such as crystalline dendrites and flames, to filamentous fungi and neurones in the living world. Their structural evolution during growth can be theoretically modeled in order to predict the shape of their forms, their dimensions and their growth rate. New Visions on Growth and Form aims at answering such questions by employing different theoretical approaches and providing a critical appraisal.
The book is part of the wide field of non-equilibrium statistical physics, and explores different mechanisms such as transport, interfacial tension, and chemical reactions, which govern the growth of a material. It explains the fundamental equations relating different morphological quantities, as well as the relevant experimental control parameters. From the unifying concepts arising in the theoretical approach the author proposes a tentative description of cell morphogenesis as a further application of the theory.

The study of energy landscapes holds the key to resolving some of the most important contemporary problems in chemical physics. Many groups are now attempting to understand the properties of clusters, glasses and proteins in terms of the underlying potential energy surface. The aim of this book is to define and unify the field of energy landscapes in a reasonably self-contained exposition. This is the first book to cover this active field. The book begins with an overview of each area in an attempt to make the subject matter accessible to workers in different disciplines. The basic theoretical groundwork for describing and exploring energy landscapes is then introduced followed by applications to clusters, biomolecules and glasses in the final chapters. Beautifully illustrated in full colour throughout, this book is aimed at graduate students and workers in the field.

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.

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.

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.

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.

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.

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.

Modern experimental and computational techniques are capable of determining bond lengths and angles with precisions of a few thousandths of an angstrom and a few tenths of a degree. Such precisions are meaningful only if they are coupled with rigorous error analysis and careful evaluation of the physical meaning of the parameters. This book demonstrates the meaning and applicability of accurate structures and their variations following a rigorous exposure of the demands and caveats in their determination. It establishes guidelines for accuracy requirements in answering broadly varying questions in current chemical research. The 21 chapters by internationally recognized authors discuss the following topics: potential energy surfaces; microwave, infrared, and liquid crystal NMR spectroscopies; gas phase electron diffraction; X-ray and neutron crystallography; electron density studies; ab initio molecular orbital methods and molecular mechanics calculations; the use of structural databases; applications to organic inorganic and organometallic chemistry; studies of reaction pathways; effects of substitution and crystal environment on molecular structure.

The interest to amino acid amides arises from their biological important role. Some C-nGBP\- amidated amino acids Ile, Val, Thr, Ser, Met, Trp, Gln and Arg have been studied by single crystal X-ray diffraction and their bioactivity have been compared with the corresponding amino acids due to most of mammalian peptide hormones as calcitonin, gastrin, neurokinins or neuropeptides possess a C-GBP\-terminal-amides. The most C-GBP\- amides are much more biologically active, comparing with the corresponding C-GBP\- terminal free acids. For example the "potency ratio" of peptide amide towards the corresponding peptide free acid in neurocinin is more than 40 000. Since the protonated forms of amino acid amides and C-GBP\-amidated peptides exists in the living cell their investigation could provide an understanding of their biological role. The choice of the acidity agent for the in vitro investigations are based manly of its own biological activity as for example squaric acid (H2Sq). Its application for synthesis of optically active amino acid derivatives with potential non-linear optical and electro-optical properties is well known, but its important biological role is intensively studied in last five years. A large number of medications based on H2Sq derivatives are effective inhibitors of protein tyrosine phosphatases or DNA polymerases from several viruses. H2Sq diamides replaced a phosphate diester linkage in oligodeoxynucleotide. Selective antagonist of ionotropic glutamate receptors is obtained by replacing of GBP^-carboxylic acid of a glutamate residue within a polyamine toxin with squaric acid derivatives. Some H2Sq-based peptides are inhibitors of matrix metalloprotease V1. These facts provoked the systematic investigations of hydrochlorides, hydrogensquarates and ester amides of squaric acid of amino acid amides of Ala, Arg, Tyr, Ser, Met, Ile, Lys, Tyr, Val, Leu, Pro and Phe. Some of them have been structurally characterized by single crystal X-ray diffraction. Their spectroscopic properties have been obtained using solid-state conventional and linearpolarised IR- and Raman spectroscopy and 1H- and 13C-NMR. However, the complicated spectroscopic data difficult in significant level their interpretation. Moreover, in the cases of hydrogensquarates and ester amides of squaric acid various intermolecular hydrogen bonds in solid-state with participation of H2Sq have been established. Having in mind that physical and chemical properties of above mentioned compounds can be precise calculated by means of ab initio and DFT methods at Hartee-Fock, MP2 and B3LYP level of theory, varying basis sets (6-31G*, 6-31G**, 6-31++G, 6-31++G*, 6-31++G**, 6-311G, 6-311G*, 6-311G** and 6-31++G**) have been employed. The results obtained allow a precise assignment of many vibrational bands to the corresponding normal modes as well as the electronic structure and conformational analysis have been carried out.

This new text approaches the problem of the electronic structure of solid matter in terms of multiple scattering theory. It includes a short review of local density functional theories, taking the reader step-by-step through the properties of Schrodinger and Dirac Hamiltonians for a central field, and resolvents and Green functions. Ordered and disordered systems are considered, along with non-relativistic and relativistic schemes. Also discussed are the direct applications of multiple scattering to important aspects of materials science such as band structure spectography, Fermi energy related properties, and the present understanding of magnetic systems. An ideal resource for solid state physicists and materials scientists, this work may also serve as a text for graduate-level students.

This book presents new and important research from around the world in quantum chemistry which is a branch of theoretical chemistry. Quantum chemistry applies quantum mechanics and quantum field theory to address issues and problems in chemistry. The description of the electronic behaviour of atoms and molecules as pertaining to their reactivity is one of the applications of quantum chemistry. Quantum chemistry lies on the border between chemistry and physics, and significant contributions have been made by scientists from both fields. It has a strong and active overlap with the field of atomic physics and molecular physics, as well as physical chemistry.

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.

'Clary's account makes for fascinating reading, not least because of its clear style and copious citation of primary sources and original scientific articles. The author provides a compelling narrative of ... Schroedinger's departure in 1933 from a highly eminent position at the University of Berlin to a precarious, untenured position at Magdalen College ... with political and scientific considerations deftly woven together.' [Read Full Review]ScienceErwin Schroedinger was one of the greatest scientists of all time but it is not widely known that he was a Fellow at Magdalen College, Oxford in the 1930s. This book is an authoritative account of Schroedinger's time in Oxford by Sir David Clary, an expert on quantum chemistry and a former President of Magdalen College, who describes Schroedinger's remarkable life and scientific contributions in a language that can be understood by all. Through access to many unpublished manuscripts, the author reveals in unprecedented detail the events leading up to Schroedinger's sudden departure from Berlin in 1933, his arrival in Oxford and award of the Nobel Prize, his dramatic escape from the Nazis in Austria to return to Oxford, and his urgent flight from Belgium to Dublin at the start of the Second World War.The book presents many acute observations from Schroedinger's wife Anny and his daughter Ruth, who was born in Oxford and became an acquaintance of the author in the last years of her life. It also includes a remarkable letter sent to Schroedinger in Oxford from Adolf Hitler, thanking him for his services to the state as a professor in Berlin. Schroedinger's intense interactions with other great scientists who were also refugees during this period, including Albert Einstein and Max Born, are examined in the context of the chaotic political atmosphere of the time. Fascinating anecdotes of how this flamboyant Austrian scientist interacted with the President and Fellows of a highly traditional Oxford College in the 1930s are a novel feature of the book.A gripping and intimate narrative of one of the most colourful scientists in history, Schroedinger in Oxford explains how his revolutionary breakthrough in quantum mechanics has become such a central feature in 21st century science.

Structural & Mechanical Behavior Of Glassy Polymers

The subject of this book is the solution of stiff differential equations and of differential-algebraic systems. This second edition contains new material including new numerical tests, recent progress in numerical differential-algebraic equations, and improved FORTRAN codes.

From the reviews:

"A superb book...Throughout, illuminating graphics, sketches and quotes from papers of researchers in the field add an element of easy informality and motivate the text." --MATHEMATICS TODAY

In simple language, without mathematics, this book explains the strange and exciting ideas that make the subatomic world so different from the world of the every day. It offers the general reader access to one of the greatest discoveries in the history of physics and one of the oustanding intellectual achievements of the twentieth century.