The major reason forpresentingabiblio ultraviolet light, or which make only a casual graphy on fluorescence and phosphorescence reference to the fluorescence technique were can be summed up in one statement: A recent usually rejected. However, occasionally survey showed that twenty-two percent of all papers of this nature were included because chemical and clinical research was uninten fluorescence methods seem to have unusual tionally duplicated. A comprehensive source potential for the problems discussed. Again, if pertinent papers were missed the authors book of fluorescence and phosphorescence would be grateful to have these omissions techniques is therefore needed not only to suggest ideas for future research, but to help called to their attention. The abbreviations of journal names em decrease needless duplication and expense, ployed in this Guide are those used by and thus to promote the development of both disciplines. Chemical Abstracts. Each paper has been The authors hope that researchers new given an alpha-numericalidentification. Sec to fluorescence techniques will appreciate tion A contains papers published in theyears the convenience of this Guide for obtaining 1950-1953, section B the years 1954-1956, data which otherwise could be found only by section C the years 1957-1959, and section reviewing dozens of papers, many difficult to D the years 1960-1964. Section E contains find, and that old hands will find ita valuable papers missed in the original compilation.

A unique selection of papers on the most recent progress in the modelling of biological molecules containing metal ions. New approaches and techniques in this field are allowing researchers to discuss structures, electronic properties and reaction mechanisms of metalloproteins on the basis of computational studies. The book discusses different approaches in the development of new force fields and their application to the computation of the structures, electronic properties and dynamics of bioinorganic compounds as well as quantum mechanical and integrated QM/MM methods for understanding the function of metalloenzymes and the calculation of electrostatic interactions.

The role of quantum coherence in promoting the e ciency of the initial stages of photosynthesis is an open and intriguing question. Lee, Cheng, and Fleming, Science 316, 1462 (2007) The understanding and design of functional biomaterials is one of today's grand challenge areas that has sparked an intense exchange between biology, materials sciences, electronics, and various other disciplines. Many new - velopments are underway in organic photovoltaics, molecular electronics, and biomimetic research involving, e. g. , arti cal light-harvesting systems inspired by photosynthesis, along with a host of other concepts and device applications. In fact, materials scientists may well be advised to take advantage of Nature's 3. 8 billion year head-start in designing new materials for light-harvesting and electro-optical applications. Since many of these developments reach into the molecular domain, the - derstanding of nano-structured functional materials equally necessitates f- damental aspects of molecular physics, chemistry, and biology. The elementary energy and charge transfer processes bear much similarity to the molecular phenomena that have been revealed in unprecedented detail by ultrafast op- cal spectroscopies. Indeed, these spectroscopies, which were initially developed and applied for the study of small molecular species, have already evolved into an invaluable tool to monitor ultrafast dynamics in complex biological and materials systems. The molecular-level phenomena in question are often of intrinsically quantum mechanical character, and involve tunneling, non-Born- Oppenheimer e ects, and quantum-mechanical phase coherence.

RF Probeheads 1. J. Link, Faellanden, Switzerland The Design of Resonator Probes with Homogeneous Radiofrequency Fields 2. M. Schnall, Philadelphia, PA/USA Probes Tuned to Multiple Frequencies for In-Vivo NMR RF Pulses 3. P.C.M. van Zijl, Rockville, MD/USA; C.T.W. Moonen, Bethesda, MD/USA Solvent Suppression Strategies for In Vivo Magnetic Resonance Spectroscopy 4. M. Garwood, K. Ugurbil, Minneapolis, MN/USA B1 Insensitive Adiabatic RF Pulses 5. P.G. Morris, Nottingham, UK Frequency Selective Excitation Using Phase-Compensated RF Pulses in One andTwo Dimensions 6. S. Mueller, Basel, Switzerland RF Pulses for MultipleFrequency Excitation: Theory and Application Spectrum Analysis 7. R. de Beer, D. van Ormondt, Delft, The Nethelands Analysis of NMR Data Using Time Domain Fitting Procedures 8. E.B. Cady, London, UK Determination of Absolute Concentrations of Metabolites from NMR Spectra

A researcher trying to predict or interpret spectra of transition metal ionsin possible laser host materials is confronted with a variety of different methods of describing the same physical situation. This book provides a systematic approach to the applied theory of crystal-field interactions of transition metal ions in 49 crystalline hosts that are or show promise of being good laser materials. The tables that make up the main part of the book present the experimentally determined parameters of the 3dN, 4dN, and 5dN transition-metal ions in the second, third, and fourth ionization states. These parameters have been converted to Slater and crystal-field parameters. The book is a source for research workers in laser development and in crystal-field theory, and for graduate students of solid state chemistry and physics.

The renowned theoretical physicist Victor F. Weisskopf rightly pointed out that a real understanding of natural phenomena implies a clear distinction between the essential and the peripheral. Only when we reach such an understanding - that is to say when we are able to separate the relevant from the irrelevant, will the phenomena no longer appear complex, but intelectually transparent. This statement, which is generally valid, reflects the very essence ofmodelling in the quantum theory of matter, on the molecular level in particular. Indeed, without theoretical models one would be swamped by too many details embodied in intricate accurate molecular wavefunctions. Further, physically justified simplificqtions enable studies of the otherwise intractable systems and/or phenomena. Finally, a lack of appropriate models would leave myriads of raw experimental data totally unrelated and incomprehensible. The present series ofbooks dwells on the most important models of chemical bonding and on the variety of its manifestations. In this volume the electronic structure and properties of molecules are considered in depth. Particular attention is focused on the nature of intramolecular interactions which in turn are revealed by various types ofmolecular spectroscopy. Emphasis is put on the conceptual and interpretive aspects of the theory in line with the general philosophy adopted in the series."

Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled Dynamics, Spectroscopy, Clusters, and Nanostructures ) deals with the topics of Quantum Dynamics and Spectroscopy, Complexes and Clusters, and Nanostructures and Complex Systems .

This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering."

Any description of the workings of nature by means of measurements and ob servations is beset with the problem of how to cope with an immense amount of information. In physics, it is an established approach to derive basic equations which then serve as cornerstones of what is called a theory of the phenomena. This derivation is based on certain characteristics of the phenomena, the refine ment of which results from a reduction of the amount of empirical information, with the reduction leading to an enhancement of the very characteristics that are sought for in the otherwise seemingly amorphous wealth of data. If physics is mainly concerned with the derivation of equations, lately there has emerged a conceptually different approach, which in a way is equivalent to a reversal of the line of attack: here, the basic equations serve as the point of departure and the aim is to demonstrate that the equations are capable of de to represent the essence of the scribing certain characteristics which are thought phenomenon under investigation. By definition, this variant approach must tran scend the realm of pure physics and could possibly be termed "applied mathe matics" in a broader sense. The phenomena it strives to characterize arise from a range of influences such that a combination of theoretical concepts from physics, chemistry, engineering, biology, etc. , is called for.

Monte Carlo computer simulations are now a standard tool in scientific fields such as condensed-matter physics, including surface-physics and applied-physics problems (metallurgy, diffusion, and segregation, etc. ), chemical physics, including studies of solutions, chemical reactions, polymer statistics, etc., and field theory. With the increasing ability of this method to deal with quantum-mechanical problems such as quantum spin systems or many-fermion problems, it will become useful for other questions in the fields of elementary-particle and nuclear physics as well. The large number of recent publications dealing either with applications or further development of some aspects of this method is a clear indication that the scientific community has realized the power and versatility of Monte Carlo simula tions, as well as of related simulation techniques such as "molecular dynamics" and "Langevin dynamics," which are only briefly mentioned in the present book. With the increasing availability of recent very-high-speed general-purpose computers, many problems become tractable which have so far escaped satisfactory treatment due to prac tical limitations (too small systems had to be chosen, or too short averaging times had to be used). While this approach is admittedly rather expensive, two cheaper alternatives have become available, too: (i) array or vector processors specifical ly suited for wide classes of simulation purposes; (ii) special purpose processors, which are built for a more specific class of problems or, in the extreme case, for the simulation of one single model system."

This fourth edition contains a few additional figures. Otherwise only typographical er rors have been removed. The final chapter on Fundamentals of the Quantum Theory of Chemical Bonding is continued in an extended way in the textbook Molecular Physics and Elements of Quantum Chemistry by the same authors. This book contains, in particular, a profound presentation of group theory as applied to atoms and molecules. Furthermore, the in teraction between atoms and molecules and light is treated in detail. We thank again Springer-Verlag, in particular Dr. H.1. Kblsch and Mr. C.-D. Bachem for their excellent cooperation as always, and Prof. W. D. Brewer for his con tinuous support in translating our German text. Stuttgart, February 1994 H. Haken H. C. Wolf Preface to the Third Edition The second edition of this book again enjoyed a very positive reception from both uni versity teachers and students. In this edition we have removed all of the typographical errors that came to our attention. In order to keep the book as current as possible, new developments in the direct observation of individual atoms in electromagnetic traps (Paul traps) and of atoms in molecules on solid surfaces using the scanning tunnel microscope have been added to this edition.

Quantum Chemistry the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.

Trends in Computational Nanomechanics reviews recent advances in analytical and computational modeling frameworks to describe the mechanics of materials on scales ranging from the atomistic, through the microstructure or transitional, and up to the continuum. The book presents new approaches in the theory of nanosystems, recent developments in theoretical and computational methods for studying problems in which multiple length and/or time scales must be simultaneously resolved, as well as example applications in nanomechanics.

This title will be a useful tool of reference for professionals, graduates and undergraduates interested in Computational Chemistry and Physics, Materials Science, Nanotechnology.

The first edition of this book was published in 1978 and a new Spanish e(, tition in 1989. When the first edition appeared, Professor A. Martin suggested that an English translation would meet with interest. Together with Professor A. S. Wightman, he tried to convince an American publisher to translate the book. Financial problems made this impossible. Later on, Professors E. H. Lieband W. Thirring proposed to entrust Springer-Verlag with the translation of our book, and Professor W. BeiglbOck accepted the plan. We are deeply grateful to all of them, since without their interest and enthusiasm this book would not have been translated. In the twelve years that have passed since the first edition was published, beautiful experiments confirming some of the basic principles of quantum me chanics have been carried out, and the theory has been enriched with new, im portant developments. Due reference to all of this has been paid in this English edition, which implies that modifications have been made to several parts of the book. Instances of these modifications are, on the one hand, the neutron interfer ometry experiments on wave-particle duality and the 27r rotation for fermions, and the crucial experiments of Aspect et al. with laser technology on Bell's inequalities, and, on the other hand, some recent results on level ordering in central potentials, new techniques in the analysis of anharmonic oscillators, and perturbative expansions for the Stark and Zeeman effects."

Strutural Analysis of Point Defects in Solids introduces the principles and techniques of modern electron paramagnetic resonance (EPR) spectroscopy essentialfor applications to the determination of microscopic defect structures. Investigations of the microscopic and electronic structure, and also correlations with the magnetic propertiesof solids, require various multiple magnetic resonance methods, such as ENDOR and optically detected EPR or ENDOR. This book discusses experimental, technological and theoretical aspects of these techniques comprehensively, from a practical viewpoint, with many illustrative examples taken from semiconductors and other solids. The nonspecialist is informed about the potential of the different methods, while the researcher faced with the task of determining defect structures isprovided with the necessary tools, together with much information on computer-aided methods of data analysis and the principles of modern spectrometer design.

In a way the MOTECC-89 project started in the early sixties at the IBM Research Laboratory in San Jose, California. The six years of post-doctoral research, first with Giulio Natta on conductive polymers, with Michael Kasha on spin-orbit effects, with Kenneth S. Pitzer on high temperature molecules and thermo dynamics and with R. S. Mulliken in the quantum chemistry of small molecules had demonstrated pragmatically the importance of a broad-based research and also let me taste some of the excitement to be derived from interdisciplinarity. Thus when I started to gather a department in the newly opened IBM Research Laboratory in San Jose, California, I purposely named it "Large Scale Scientific Computation Department," avoiding reference to chemistry, physics, statistical mechanics or fluid dynamics, which were our main tasks. In the sixties interdisciplinarity was more and more recognized as a most important if not nec essary avenue to cope with the technical needs of our society. However, at that time interdisciplinarity was synonymous with "team work," and true interdisciplinarity was a formidably difficult objective. Although I headed an excellent group of scientists with different backgrounds and there was much progress and creativity, still each one of us was more or less conducting his own research in his own field with occasional cross-field partnerships and with some of the computational techniques as our common base. Later, in 1974, I made a second attempt, this time starting a new department at the Donegani Institute, Montedison, in Novara, Italy."

This volume contains papers presented at the Thirteenth Taniguchi Symposium on the Theory of Condensed Matter, which was held at Kashikojima (in Ise Shima National Park), Japan, from 6th to 9th November, 1990. The topic of the symposium was Molecular Dynamics Simulations. The general objective of this series of the Taniguchi Symposia is to encour age developing fields of great promise in condensed matter physics. Our theme, molecular dynamics (MD) simulations, certainly fulfills this requirement, be cause the field is developing at a remarkable pace and its future is considered almost boundless. It was in the 1950s that the original idea of the MD methods was first pro posed and applied to the study of physical systems composed of many particles. In fact, the invention of the MD techniques occurred soon after the construction of the first computers. For almost 35 years since then, MD methods, together with Monte Carlo methods, have played major parts in the drama of computer simulations. The triumph of MD simulations is not confined to numerical aspects of detailed analyses of physical systems. MD simulations have verified some un expected facts and introduced some new concepts, all of which had never been predicted previously from analytical theories. The occurrence of the Alder tran sition in a system of repulsive particles and the behavior of the long-time tails of the velocity autocorrelation function for a liquid are just two examples of the results achieved by means of MD studies."

Nuclear magnetic resonance spectroscopy, which has evolved only within the last 20 years, has become one of the very important tools in chemistry and physics. The literature on its theory and application has grown immensely and a comprehensive and adequate treatment ofall branches by one author, or even by several, becomes increasingly difficult. by experts workinginvarious This seriesis planned to present articles written fields of nuclear magnetic resonance spectroscopy, and will contain review articles as well as progress reports and original work. Its main aim, however, is to fill a gap, existing in literature, by publishing articles written by specialists, which take the reader from the introductory stage to the latest development in the field. The editors are grateful to the authors for the time and effort spent in writing the articles, and for their invaluable cooperation. The Editors Computer Assistance in the Analysis of High-Resolution NMR Spectra P. DIEHL and H. KELLERHALS Departmentof Physics, University ofBasle, Switzerland E. LUSTIG Food and Drug Administration, Washington, D.C., U.S.A.

Supramolecular chemistry has been defined by J.-M. Lehn as "a highly interdisciplinary field of science covering the chemical, physical, and biological features of chemical species of higher complexity, that are held together and organized by means of intermolecular (noncovalent) binding interactions" (Science, 1993). Recognition, reactivity, and transport represent three basic functional features, in essence dynami s, which may be translated into structural features. The purpose of the NATO workshop which took place september 1-5, 1993 at the Bischenberg (near Strasbourg) was to present computations which may contribute to the atomic level understanding of the structural and thermodynamical features involved in the processes of molecular recognition and supramolecular organization. of "supra-molecular modeling." Other The main focus was therefore, on the many facets applications of computers in chemistry, such as automation, simulation of processes, procedures for fitting kinetic or thermodynamic data, computer assisted synthetic strategies, use of data bases for structure elucidation or for bibliographic searches, have an obvious impact in supramolecular chemistry as well, but were not presented at the workshop.

This book is intended to collect in one place as much information as possible on the use of EPR spectroscopy in the analysis of systems in which two or more spins are magnetically coupled. This is a field where research is very active and chemists are elbow-to-elbow with physicists and biologists in the forefront. Here, as in many other fields, the contributions coming from different disciplines are very important, but for active researchers it is sometimes difficult to follow the literature, due to differences in languages, and sources which are familiar to, e. g. , a physicist, are exotic to a chemist. Therefore, an effort is needed in order to provide a unitary description of the many different phenomena which are collected under the title. In order to define the arguments which are treated, it is useful to state clearly what is not contained here. So we do not treat magnetic phenomena in conductors and we neglect ferro- and antiferromagnetic resonance. The basic foundations of EPR spectroscopy are supposed to be known by the reader, while we introduce the basis of magnetic interactions between spins. In the first two chapters we review the foundations of exchange interactions, trying to show how the magnetic parameters are bound to the electronic structure of the interacting centers.

Isolated Cells and Perfused Organs 1. O. Kaplan, P.C.M. van Zijl, J.S. Cohen, Washington, DC/USA NMR Studies of Metabolism of Cells and Perfused Organs Individual Nuclei 2. S.R. Williams, London, UK In Vivo Proton Spectroscopy: Experimental Asoects and Potential 3. N. Beckmann, Basel, Switzerland In Vivo 13C Spectroscopy in Humans 4. M.J.W. Prior, R.J. Maxwell, J.R. Griffiths, London, UK Fluorine - 19F NMR Spectroscopy and Imaging In Vivo 5. J.S. Ingwall, Boston, MA/USA Measuring Cation Movements Across the Cell Wall Using NMR Spectroscopy: Sodium Movements in Striated Muscle 6. M. Rudin, A. Sauter, Basel, Switzerland In Vivo Phosphorus-31 NMR: Potential and Limitations

Progress made during the last few years in nonlinear optics and quantum electronics has significantly increased our understanding of the interactionbetween light and matter. Of great importance are third-order nonlinear Raman techniques such as CARS, RIKES, SRS, and DFWM. This book reflects the state of the art in coherent Raman spectroscopy. The contributions together provide an overview of the various Raman techniques that make available information about the fine structure of molecular energy levels, the collisional dynamics of atoms and molecules, and processes of internal energy disipation. Some of the contributions also report on the application of local, nonperturbing diagnosic methods forthe determination of parameters such as composition, temperature, density, velocity, and energy distribution between the internal degrees of freedom.

Modern Methods of Plant Analysis When the handbook Modern Methods of Plant Analysis was first introduced in 1954 the considerations were: 1. the dependence of scientific progress in biology on the improvement of existing and the introduction of new methods; 2. the difficulty in finding many new analytical methods in specialized journals which are normally not accessible to experimental plant biologists; 3. the fact that in the methods sections of papers the description of methods is frequently so compact, or even sometimes so incomplete that it is difficult to reproduce experiments. These considerations still stand today. The series was highly successful, seven volumes appearing between 1956 and 1964. Since there is still today a demand for the old series, the publisher has decided to resume publication of Modern Methods of Plant Analysis. It is hoped that the New Series will be just as acceptable to those working in plant sciences and related fields as the early volumes undoubtedly were. It is difficult to single out the major reasons for success of any publication, but we believe that the methods published in the first series were up-to-date at the time and presented in a way that made description, as applied to plant material, complete in itself with little need to consult other publications. Contributing authors have attempted to follow these guidelines in this New Series of volumes.

Localization 1. C.S. Bosch, J.J.H. Ackerman, St. Louis, MO/USA SurfaceCoil Spectroscopy 2. P. Styles, Oxford, UK Rotating Frame Spectroscopyand Spectroscopic Imaging 3. P.A. Bottomley, Schenectady, NY/USA DepthResolved Surface Coil Spectroscopy (Dress) 4. R.J. Ordidge, J.A. Helpern, Detroit, MI/USA Image Guided Volume Selective Spectroscopy: A Comparison of Techniques for In-Vivo 31P NMR Spectroscopy of Human Brain 5. M. Decorps, D. Bourgeois, Grenoble, France Localized Spectroscopy Using Static Magnetic Field Gradients: Comparison of Techniques 6. J.A. den Hollander, P.R. Luyten, Ad J.H. Marien, Best, The Netherlands 1H NMR Spectroscopy and Spectroscopic Imaging of the Human Brain Spectral Editing and Kinetic Measurements 7. H.P. Hetherington, Birmingham, AL/USA Homo- and Heteronuclear Editing in Proton Spectroscopy 8. D. Freeman, R. Hurd, Fremont, CA/USA Metabolite Specific Methods Using Double Quantum Coherence Transfer Spectroscopy 9. B.A. Berkowitz, Research Triangle Park, NC/USA Two-Dimensional Correlated Spectroscopy In-Vivo 10. G. Navon, Tel Aviv, Israel; T. Kushnir, Tel Hashomer, Israel; N. Askenasy, O. Kaplan, Tel Aviv, Israel Two-Dimensional 31P-1H Correlation Spectroscopy in Intact Organs and Their Extracts 11. M. Rudin, A. Sauter, Basel, Switzerland Measurement of Reaction Rates In Vivo Using Magnetization Transfer Techniques

The study of intermolecular forces began over one hundred years ago in 1873 with the famous thesis of van der Waals. In recent decades, knowledge of this field has expanded due to intensive research into both its theoretical and the experimental aspects. This is particularly true for the type of very strong cohesive force stressed in 1920 by Latimer and Rodebush: the hydrogen bond, a phenomenon already outlined in 1912 by Moore and Winemill. Hydrogen bonds exert a profound influence on most of the physical and chemical properties of the materials in which they are formed. Not only do they govern viscosity and electrical conductivity, they also intervene in the chemical reaction path which determines the kinetics of chemical processes. The properties of chemical substances depend to a large extent on intermolecular forces. In spite of this fundamental fact, too little attention is given to these properties both in research and in university teaching. For instance, in the field of pharmaceutical research, about 13000 compounds need to be studied in order to find a single new product that can be successfully marketed. The recognition of the need to optimize industrial research efficiency has led to a growing interest in promoting the study of inter molecular forces. Rising salary costs in industry have encou raged an interest in theoretical ideas which will lead to tailor made materials."

"How does a photon get into an atom?" This question puzzled not only leading scientists, e.g. Schrodinger and Heisenberg. It is still asked by students. And it is, indeed, a key question of quantum mechanics.
James D. Macomber's book was the first to provide a didactic and unified approach to the answer. It has been updated with recent experimental results and modern theoretical interpretations, including quantum correlation effects in condensed matter, four-wave mixing and synchrotron radiation . The book has been written for final year undergraduate students in Chemistry and Physics. It provides an understanding for similarities among the spectroscopic methods, and is stimulating to read."