Physical chemistry of macromolecules

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T. P. Martin

Very recently it has become possible to produce and characterize large clusters containing an exact, predetermined number of atoms. Through these efforts it has become clear that clusters containing even as many as 20,000 atoms cannot yet be considered as being tiny crystals. Their structure is often icosahedral. Their electrons are organized into shells rather than bands. In many respects the clusters behave more like giant atoms than solids. The interest in clusters has grown explosively in the last few years and there has been no lack of conferences devoted to clusters in general. However, only a few groups have begun to develop the experimental and theoretical techniques needed for the study of clusters containing 100 or more atoms. In this book, representatives from these groups have contributed tutorial chapters explaining the methods they have developed. Audience: Scientists with little experience in clusters as well as cluster experts who wish to initiate experiments on large clusters.

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Kiyoyuki Terakura, Hisazumi Akai

Structural stability is of fundamental importance in materials science. Up-to-date information on the theoretical aspects of phase stability of materials is contained in this volume. Most of the first-principles calculations are based on the local-density approximation (LDA). In contrast, this volume contains very recent results of "going beyond LDA", such as the density gradient expansion and the quantum Monte-Carlomethod. Following the recently introduced theoretical methods for the calculation of interatomic potentials, forces acting on atoms and total energies such as the Car-Parrinello, the effective-medium and the bond-ordermethod, attempts have been made to develop even more sophisticated methods such as the order-N method in electronic-structure calculations. The present status of these methods and their application to real systems are described. In addition, in order to study the phase stability atfinite temperatures, the microscopic calculations have to be combined with statistical treatment of the systems to describe, e.g. order-disorder transitions on the Si(001) surface or alloy phase diagrams. This book contains examples for this type of calculations.

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Raymond Brun, Lucien Z. Dumitrescu

This volume deals with chemical kinetics of high-temperature shocked flows. The first papers describe the kinetics of many processes in gases and gas mixtures behind shock waves in shock tubes, including decomposition, oxidation, dissociation and various reactions, with the general purpose of measuring corresponding rate constants by various diagnostic techniques. Other papers treat problems of induced combustion behind shock paves propagating in combustible media. Theoretical and experimental studies on nonequilibrium flows in external and internal aerodynamics, including vibrational relaxation, dissociation and reaction kinetics and radiation effects, and the analysis of ionization phenomena induced by shock waves and of the behavior of shock waves in ionized media such as plasma jets, discharges or magnetic fields are represented. This volume is for chemists and chemical engineers working in reaction kinetics and combustion fields, plasma physicists, astrophysicists and also aerodynamicists simulating or computing relaxing reactive flows.

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Clyde Arthur Morrison

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.