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This rigorous yet accessible guide presents a molecular-based description of nonlinear optical polarization analysis of chemical and biological assemblies. It includes discussion of the most common nonlinear optical microscopy and interfacial measurements used for quantitative analysis, specifically second harmonic generation (SHG), two-photon excited fluorescence (2PEF), vibrational sum frequency generation (SFG), and coherent anti-Stokes Raman spectroscopy/stimulated Raman spectroscopy (CARS/SRS). A linear algebra mathematical framework is developed, allowing step-wise systematic connections to be made between the observable measurements and the molecular response. Effects considered include local field corrections, the molecular orientation distribution, rotations between the molecular frame, the local frame and the laboratory frame, and simplifications from molecular and macromolecular symmetry. Specific examples are provided throughout the book, working from the common and relatively simple case studies through to the most general scenarios.
The first book on the topic, and written by the founder of the technique, this comprehensive resource provides a detailed overview of sum-frequency spectroscopy, its fundamental principles, and the wide range of applications for surfaces, interfaces, and bulk. Beginning with an overview of the historical context, and introductions to the basic theory of nonlinear optics and surface sum-frequency generation, topics covered include discussion of different experimental arrangements adopted by researchers, notes on proper data analysis, an up-to-date survey commenting on the wide range of successful applications of the tool, and a valuable insight into current unsolved problems and potential areas to be explored in the future. With the addition of chapter appendices that offer the opportunity for more in-depth theoretical discussion, this is an essential resource that integrates all aspects of the subject and is ideal for anyone using, or interested in using, sum-frequency spectroscopy.
Spectroscopy is the study of electromagnetic radiation and its interaction with solid, liquid, gas and plasma. It is one of the widely used analytical techniques to study the structure of atoms and molecules. The technique is also employed to obtain information about atoms and molecules as a result of their distinctive spectra. The fast-spreading field of spectroscopic applications has made a noteworthy influence on many disciplines, including energy research, chemical processing, environmental protection and medicine. This book aims to introduce students to the topic of spectroscopy. The author has avoided the mathematical aspects of the subject as far as possible; they appear in the text only when inevitable. Including topics such as time-dependent perturbation theory, laser action and applications of Group Theory in interpretation of spectra, the book offers a detailed coverage of the basic concepts and applications of spectroscopy.
Building up from microscopic basics to observed complex functions, this insightful monograph explains and describes how the unique molecular properties of water give rise to its structural and dynamical behaviour which in turn translates into its role in biological and chemical processes. The discussion of the biological functions of water details not only the stabilising effect of water in proteins and DNA, but also the direct role that water molecules themselves play in biochemical processes, such as enzyme kinetics, protein synthesis and drug-DNA interaction. The overview of the behaviour of water in chemical systems discusses hydrophilic, hydrophobic and amphiphilic effects, as well as the interactions of water with micelles, reverse micelles, microemulsions and carbon nanotubes. Supported by extensive experimental and computer simulation data, highlighting many of the recent advances in the study of water in complex systems, this is an ideal resource for anyone studying water at the molecular level.
Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behaviour. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modelling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need.
Revolutionary advances in experimental techniques and spectacular increases in computer power over recent years have enabled researchers to develop a much more profound understanding of the atomic few-body problem. One area of intense focus has been the study of fragmentation processes. Covering the latest research in the field, this edited text is the first to provide a focussed and systematic treatment of fragmentation processes, bringing together contributions from a range of leading experts. As well as tackling the more established electron-impact ionization processes, (e,2e), this book also guides the reader through topics such as molecular fragmentation, ion-atom collisions and multi-photon processes. Combining a broad range of topics with an equal mix of theoretical and experimental discussion, this is an invaluable text for graduate students and researchers in atomic collisions, laser physics and chemistry.
Emin provides experimental and theoretical graduate students and researchers with a distinctive introduction to the principles governing polaron science. The fundamental physics is emphasized and mathematical formalism is avoided. The book gives a clear guide to how different types of polaron form and the measurements used to identify them. Analyses of four diverse physical problems illustrate polaron effects producing dramatic physical phenomena. The first part of the book describes the principles governing polaron and bipolaron formation in different classes of materials. The second part emphasizes distinguishing electronic-transport and optical phenomena through which polarons manifest themselves. The book concludes by extending polaron concepts to address critical aspects of four multifaceted electronic and atomic problems: large bipolarons' superconductivity, electronic switching of small-polaron semiconductors, electronically stimulated atomic desorption and diffusion of light interstitial atoms.
Self-taught chemist and inventor Sir Humphry Davy (1778–1829) was one of the first professional scientists of his age. President of the Royal Society from 1820 to 1827, he was also a brilliant lecturer whose popularising of science made him famous. He also pioneered electrochemistry, isolating potassium, sodium and calcium. But Davy is best known for creating the safety lamp when he was asked to address the frequent occurrence of explosions in coal mines. He realised that firedamp - flammable gases such as methane - was ignited at high temperature by the open flames of miners' lamps. In 1815, he devised a lamp with a mesh screen that prevented ignition of firedamp; this application of science allowed miners to work in greater safety. First published in 1818 and revised in 1825, this work details the invention that cemented Davy's position as a national hero and earned him the Royal Society's Rumford Medal.
Motivating students to engage with physical chemistry through biological examples, this textbook demonstrates how the tools of physical chemistry can be used to illuminate biological questions. It clearly explains key principles and their relevance to life science students, using only the most straightforward and relevant mathematical tools. More than 350 exercises are spread throughout the chapters, covering a wide range of biological applications and explaining issues that students often find challenging. These, along with problems at the end of each chapter and end-of-term review questions, encourage active and continuous study. Over 130 worked examples, many deriving directly from life sciences, help students connect principles and theories to their own laboratory studies. Connections between experimental measurements and key theoretical quantities are frequently highlighted and reinforced. Answers to the exercises are included in the book. Fully worked solutions and answers to the review problems, password-protected for instructors, are available at www.cambridge.org/roussel.
Molecular Rydberg states have many unusual properties, lending themselves to a diverse range of experimental applications. This book is designed to unravel the mysteries of molecular Rydberg states that lie beyond the scope of accepted spectroscopic theories. It is the first single-authored text to focus on the application of multi-channel quantum defect theory (MQDT) and ab initio theory to this special class of molecular systems, introducing readers to novel theoretical techniques. The scattering techniques of MQDT are examined, along with a unified description of bound states and fragmentation dynamics. Connections with established spectroscopic theory are also described. The book concludes with an account of the spherical tensor and density matrix theories required for the interpretation of multi-photon experiments. While the main text focuses on physical principles and experimental applications, appendices are used to handle advanced mathematical detail. This is a valuable resource for researchers in chemical, atomic and molecular physics.
2D infrared (IR) spectroscopy is a cutting-edge technique, with applications in subjects as diverse as the energy sciences, biophysics and physical chemistry. This book introduces the essential concepts of 2D IR spectroscopy step-by-step to build an intuitive and in-depth understanding of the method. This unique book introduces the mathematical formalism in a simple manner, examines the design considerations for implementing the methods in the laboratory, and contains working computer code to simulate 2D IR spectra and exercises to illustrate involved concepts. Readers will learn how to accurately interpret 2D IR spectra, design their own spectrometer and invent their own pulse sequences. It is an excellent starting point for graduate students and researchers new to this exciting field. Computer codes and answers to the exercises can be downloaded from the authors' website, available at www.cambridge.org/9781107000056.
Examining important results and analytical techniques, this graduate-level textbook is a step-by-step presentation of the structure and function of complex networks. Using a range of examples, from the stability of the internet to efficient methods of immunizing populations, and from epidemic spreading to how one might efficiently search for individuals, this textbook explains the theoretical methods that can be used, and the experimental and analytical results obtained in the study and research of complex networks. Giving detailed derivations of many results in complex networks theory, this is an ideal text to be used by graduate students entering the field. End-of-chapter review questions help students monitor their own understanding of the materials presented.
Challenging the cherished notions of colloidal theory, Barry Ninham and Pierandrea Lo Nostro confront the scientific lore of molecular forces and colloidal science in an incisive and thought-provoking manner. The authors explain the development of these classical theories, discussing amongst other topics electrostatic forces in electrolytes, specific ion effects and hydrophobic interactions. Throughout the book they question assumptions, unearth flaws and present new results and ideas. From such analysis, a qualitative and predictive framework for the field emerges; the impact of this is discussed in the latter half of the book through force behaviour in self assembly. Here, numerous diverse phenomena are explained, from surfactants to biological applications, all richly illustrated with pertinent, intellectually stimulating examples. With mathematics kept to a minimum, and historic facts and anecdotes woven through the text, this is a highly engaging and readable treatment for students and researchers in science and engineering.
Written by two leading experts in the field, this book explores the 'many-body' methods that have become the dominant approach in determining molecular structure, properties and interactions. With a tight focus on the highly popular Many-Body Perturbation Theory (MBPT) and Coupled-Cluster theories (CC), the authors present a simple, clear, unified approach to describe the mathematical tools and diagrammatic techniques employed. Using this book the reader will be able to understand, derive and confidently implement relevant algebraic equations for current and even new multi-reference CC methods. Hundreds of diagrams throughout the book enhance reader understanding through visualization of computational procedures and extensive referencing allows further exploration of this evolving area. With an extensive bibliography and detailed index, this book will be suitable for graduates and researchers within quantum chemistry, chemical physics and atomic, molecular and solid-state physics.
Translational motion in solution, either diffusion or fluid flow, is at the heart of chemical and biochemical reactivity. Nuclear Magnetic Resonance (NMR) provides a powerful non-invasive technique for studying the phenomena using magnetic field gradient methods. Describing the physical basis of measurement techniques, with particular emphasis on diffusion, balancing theory with experimental observations and assuming little mathematical knowledge, this is a strong, yet accessible, introduction to the field. A detailed discussion of magnetic field gradient methods applied to Magnetic Resonance Imaging (MRI) is included, alongside extensive referencing throughout, providing a timely, definitive book to the subject, ideal for researchers in the fields of physics, chemistry and biology.
Physical and biological systems driven out of equilibrium may spontaneously evolve to form spatial structures. In some systems molecular constituents may self-assemble to produce complex ordered structures. This book describes how such pattern formation processes occur and how they can be modeled. Experimental observations are used to introduce the diverse systems and phenomena leading to pattern formation. The physical origins of various spatial structures are discussed, and models for their formation are constructed. In contrast to many treatments, pattern-forming processes in nonequilibrium systems are treated in a coherent fashion. The book shows how near-equilibrium and far-from-equilibrium modeling concepts are often combined to describe physical systems. This inter-disciplinary book can form the basis of graduate courses in pattern formation and self-assembly. It is a useful reference for graduate students and researchers in a number of disciplines, including condensed matter science, nonequilibrium statistical mechanics, nonlinear dynamics, chemical biophysics, materials science, and engineering.
In recent years the interaction between dynamical systems theory and non-equilibrium statistical mechanics has been enormous. The discovery of fluctuation theorems as a fundamental structure common to almost all non-equilibrium systems, and the connections with the free energy calculation methods of Jarzynski and Crooks, have excited both theorists and experimentalists. This graduate-level book charts the development and theoretical analysis of molecular dynamics as applied to equilibrium and non-equilibrium systems. Designed for both researchers in the field and graduate students of physics, it connects molecular dynamics simulation with the mathematical theory to understand non-equilibrium steady states. It also provides a link between the atomic, nano, and macro worlds. The book ends with an introduction to the use of non-equilibrium statistical mechanics to justify a thermodynamic treatment of non-equilibrium steady states, and gives a direction to further avenues of exploration.
Dissociative recombination (DR) of molecular ions with electrons is a complex, poorly understood molecular process. Its critical role as a neutralising agent in the Earth's upper atmosphere is now well established and its occurrence in many natural and laboratory-produced plasma has been a strong motivation for studying the event. In this book theoretical concepts, experimental methodology and applications are united, revealing the governing principles behind the gas-phase reaction. The book takes the reader through the intellectual challenges posed, describing in detail dissociation mechanisms, dynamics, diatomic and polyatomic ions and related processes, including dissociative excitation, ion pair formation and photodissociation. With the final chapter dedicated to applications in astrophysics, atmospheric science, plasma physics and fusion research, this is a focused, definitive guide to a fundamental molecular process. The book will appeal to academics within physics, physical chemistry and related sciences.
Clusters can be viewed as solids at the nano-scale, yet molecular cluster chemistry and solid state chemistry have traditionally been considered as separate topics. This treatment has made it conceptually difficult to appreciate commonalities of structure and bonding between the two. Using analogous models, this is the first book to form a connecting bridge. Although the focus is on clusters, sufficient attention is paid to solid-state compounds at each stage of the development to establish the interrelationship between the two topics. Comprehensive coverage of cluster types by composition, size and ligation, is provided, as is a synopsis of selected research. Written in an accessible style and highly illustrated to aid understanding, this book is suitable for researchers in inorganic chemistry, physical chemistry, materials science, and condensed matter physics.
This book was first published in 2007, a time of enormous change in the field of optical spectrometry. Although the basic optical principles remained unchanged, the design considerations were very different and, in many cases, more demanding. Developments in computer ray-tracing and computer-aided design coped with the extra impositions and allowed the construction of a new generation of spectrographs. The book covers the general principles of spectrographic design at the time, and the practical and engineering aspects of a broad range of spectrographs and spectrometers. The book deals with materials and methods of construction and includes suggestions for the choice of optical table, the design of slit mechanisms, and adjustable mirror, grating and lens mounts, with suggestions for the alignment and calibration of the finished instrument.