# Book Review MetalЦSurface Reaction Energetics. Theory and Applications to Heterogeneous Catalysis Chemisorption and Surface Diffusion. Edited by E

код для вставкиСкачатьular (insertion) and intermolecular reactions. These Japanese authors describe how, thanks to the enormous computing capacities that have become available in the last few years, ab-initio methods can now be applied not only to calculations of molecular geometry, but also in many cases to reaction profiles of catalytic cycles. To complete this group of topics, in Chapter 7 Daniel and Veillard discuss theoretical aspects of the photochemistry of hydrido complexes. The last three chapters are devoted to some properties of hydrido complexes in solution. Bullock gives a detailed account of results on isotope effects in hydrido complexes, and an excellent review of isotope exchange methods as an important tool for mechanistic studies. In the following chapter Kristjinsdottir and Norton describe results from the extensive studies carried out in Norton’s group on the determination of the acidity of hydrido-transition metal complexes. The tables of pK, values given here will certainly be very useful for comparison purposes. Lastly, Labinger discusses the very interesting question of exactly what is meant by hydride character, and considers which factors influence the nucleophilic properties of hydrido-metal complexes. The editor Dedieu then rounds off the book with some general comments on the topics treated. The differences in layout and presentation that are often unavoidable in multiauthor works, but are nevertheless a continual source of irritation, have been successfully minimized here, and the book is virtually free of printing errors. With its over 1000 literature references and detailed subject index, it offers readers with an interest in this field an up-to-date overview of theoretical and physicochemical aspects of hydridotransition metal complexes. Jun Okuda Department of Chemistry State University of New York, Albany (USA) Metal-Surface Reaction Energetics. Theory and Applications to Heterogeneous Catalysis, Chemisorption, and Surface Diffusion. Edited by E. Shustorovich. VCH Publishers, New York/VCH Verlagsgesellschaft, Weinheim, 1991. XII, 232 pp., hardcover DM 144.00.-ISBN 0-89573-776013-527-27938-5 The interaction of gases with surfaces is an area of chemistry that has been studied intensively for many years. This book offers, in five chapters, a review of theoretical methods for describing the energetics of interactions between gases and metal surfaces, including surface diffusion, dissociative and non-dissociative chemisorption, and catalytic processes. The individual chapters are rounded off by comparing theoretical results with experimental data. The first chapter (approx. 50 pp.) is concerned with the study of adsorption energies and dissociative reaction pathways using quantum-chemical cluster calculations. After introducing the theoretical concept of cluster calculations, P. E. Siegbahn and U. Wahlgren discuss its capabilities and practical limitations with the help of a number of examples. This chapter impresses by its straightforward presentation of the basic features of this complex topic, and it should be understandable even by non-specialists. In the following chapter, also of about 50 pages, J. B. Benzinger describes thermodynamic methods for treating the energetics of adsorption and reactions at surfaces. The main emphasis is on applications of the bond order conservation (BOC) method to the estimation of adsorption and reaction energies, which can then be used to determine kinet1538 0 VCH VerlagsgesellschaffmbH, W-6940 Weinheim, 1992 ic parameters. Owing to the complexity of this field and the scarcity of relevant thermodynamic data, the methods described here are, of course, heavily reliant on approximations and empirical procedures. The next chapter (R. C. Baetzold, approx. 30 pp.) deals with the diffusion of atomic and molecular adsorbates on surfaces. This area of study, which is important in relation to the dynamics of surface processes such as nucleation, crystal growth, and surface reactions, again involves the application of the BOC model. In the fourth chapter (approx. 40 pp.) D. Halstead and S. Holloway describe simulation calculations on dissociative and non-dissociative adsorption using the split operator method (example: H, on metal surfaces). In this method the development with time of the wave function of a molecule is treated by taking into account the translational, rotational, and vibrational degrees of freedom when scattering occurs at a surface potential. After introducing the method of calculation, the authors present results obtained by applying it to model potentials with different reaction barriers. In the final chapter (approx. 30 pp.) A. T. Bell discusses approaches based on the BOC method for treating mechanisms and kinetics of heterogeneously catalyzed reactions. The chapter begins with an explanation of the underlying concept, then discusses several examples and simulation calculations aimed at determining reaction energetics and pathways. The book is intended for scientists working in the fields of surface chemistry or heterogeneous catalysis. Although the individual chapters are essentially of a theoretical nature, the material i s presented in such a way that it can also be understood by non-theoretical readers. The book can therefore be recommended also for final year students. As it contains many tables listing experimental and calculated energy data for different adsorbates and a wide variety of metallic substrates, it also has some value as a work of reference. Aspects that may be criticized are the overlapping in subject matter between some of the chapters, and the fact that some of them concentrate too heavily on the BOC formalism. In the preface the editor expresses the view that a mutual understanding between theoreticians and experimentalists will be of crucial importance for future progress. This book is a very welcome contribution towards that aim. Helmut Kuhlenbeck Institut fur Physikalische Chemie der Universitat Bochum (FRG) Intermolecular Forces. An Introduction to Modern Methods and Results. Edited by P. L. Huyskens, HZ A . P . Luck, and 7: Zeegers-Huyskens. Springer, Berlin, 1991. X, 490 pp., hardcover DM 198.00.-ISBN 3-540-5341 0-5 The properties of chemical substances are greatly dependent on intermolecular interactions. In particular, the occurrence of hydrogen bonding in a substance fundamentally affects its physical and chemical properties. Despite this, according to the editors of this book the subject receives too little attention in undergraduate teaching. Their book, which is based on the contributions presented at a 1989 “Erasmus” course, is thus seen by the editors as, not least, a stimulus for university teachers to give the subject a greater emphasis. A glance at the contents list of this book of 21 chapters quickly reveals that the main emphasis is on describing recent results on hydrogen bonding. Although this is not in keeping with the book’s title, which suggests a more general 0570-0833/92/1lll-1538$3.50+ .25/0 Angew. Chem. Int. Ed. Engl. 1992, 3f, No. 11

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