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The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory whereas Part 2 covers more of the applications side. This volume opens with a section on the Chemistry of the Superheavy Elements and contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations Including QED, Parity-Violation Effects in Molecules, Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules, Two-Component Relativistic Effective Core Potential Calculations for Molecules, Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters, Relativistic Pseudopotential Calculations for Electronic Excited States, Relativistic Effects on NMR Chemical Shifts, Relativistic Density Functional Calculations on Small Molecules, Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory, and Relativistic Solid State Calculations.- Comprehensive publication which focuses on new developments in relativistic quantum electronic structure theory- Many leaders from the field of theoretical chemistry have contributed to the TCC series- Will no doubt become a standard text for scientists in this field.
This book has been conceived to collect the most important recent advances in all areas of hydride chemistry research, including chemical reactivity, instrumental investigation, theory, and applications in the areas of catalysis, biochemistry and materials science. Many of the chapters have been written by the plenary lecturers of the EURO-Hydrides 2000 conference, but other leading scientists in this field have also been invited to contribute. The first part of the book focuses on the chemistry and catalysis of transition metal hydrides. Another block of chapters illustrates the most recent advances in the application of instrumental techniques to the study of the properties and reactivity of hydride compounds. The final part of the book illustrates the relevance of metal-hydrogen bonds in biochemistry and materials science. All of the chapters of this book have been evaluated by independent reviewers.
Ames Laboratory, Iowa, USA
Determining the structure of molecules is a fundamental skill that all chemists must learn. Structural Methods in Molecular Inorganic Chemistry is designed to help readers interpret experimental data, understand the material published in modern journals of inorganic chemistry, and make decisions about what techniques will be the most useful in solving particular structural problems. Following a general introduction to the tools and concepts in structural chemistry, the following topics are covered in detail: • computational chemistry • nuclear magnetic resonance spectroscopy • electron paramagnetic resonance spectroscopy • Mössbauer spectroscopy • rotational spectra and rotational structure • vibrational spectroscopy • electronic characterization techniques • diffraction methods • mass spectrometry The final chapter presents a series of case histories, illustrating how chemists have applied a broad range of structural techniques to interpret and understand chemical systems. Throughout the textbook a strong connection is made between theoretical topics and the real world of practicing chemists. Each chapter concludes with problems and discussion questions, and a supporting website contains additional advanced material. Structural Methods in Molecular Inorganic Chemistry is an extensive update and sequel to the successful textbook Structural Methods in Inorganic Chemistry by Ebsworth, Rankin and Cradock. It is essential reading for all advanced students of chemistry, and a handy reference source for the professional chemist.
Nuclear magnetic resonance (NMR) is an analytical tool used by chemists and physicists to study the structure and dynamics of molecules. In recent years, no other technique has gained such significance as NMR spectroscopy. It is used in all branches of science in which precise structural determination is required and in which the nature of interactions and reactions in solution is being studied. Annual Reports on NMR Spectroscopy has established itself as a premier means for the specialist and non-specialist alike to become familiar with new techniques and applications of NMR spectroscopy. - Annual Reports on NMR Spectroscopy has established itself as a premier means for the specialist and non-specialist alike to become familiar with new techniques and applications of NMR spectroscopy
This book covers hydrogen effects in catalysis in the broadest sense, from surface science to industrial applications. It draws the attention of the catalysis community to the importance of the phenomena of hydrogen effects both in the science and technology of catalysis.
As a spectroscopic method, nuclear magnetic resonance (NMR) has seen spectacular growth, both as a technique and in its applications. Today's applications of NMR span a wide range of scientific disciplines, from physics to biology to medicine. Each volume of Nuclear Magnetic Resonance comprises a combination of annual and biennial reports which together provide comprehensive coverage of the literature on this topic. This Specialist Periodical Report reflects the growing volume of published work involving NMR techniques and applications, in particular NMR of natural macromolecules, which is covered in two reports: NMR of Proteins and Nucleic Acids and NMR of Carbohydrates, Lipids and Membranes. In his foreword to the first volume, the then editor, Professor Robin Harris announced that the series would be a discussion on the phenomena of NMR and that articles will be critical surveys of the literature. This has certainly remained the case throughout the series, and in line with its predecessors, Volume 40 aims to provide a comprehensive coverage of the relevant NMR literature. For the current volume this relates to publications appearing between June 2009 and May 2010 (the nominal period of coverage in volume 1 was July 1970 to June 1971). Compared to the previous volume there are some new members of the reporting team. Theoretical Aspects of Spin-Spin Couplings are covered by J. Jazwinski, while E. Swiezewska and J.W̤jcik provide an account of NMR of Carbohydrates, Lipids and Membranes.
Applications of Nuclear Magnetic Resonance (NMR) span a wide range of scientific disciplines, including physis, biology and medicine. Each volume in this series comprises a combination of reports offering a comprehensive coverage of the literature. With an unrivalled scope of coverage, this Specialist Periodical Report presents an invaluable source of current methods and applications for seasoned practitioners and newcomers alike.
Inorganic Hydrides focuses on the hydrides of chemical elements. The hydrides discussed in this book are classified into four principal categories — ionic, covalent, transition metal hydrides, and metallic hydrides. Hydrides that do not fit into general classification, such as hydrides of copper and zinc, can be described as borderline hydrides and form a transition in type between the covalent hydrides of the later elements of the periodic table and the metallic hydrides of the transition elements. This text begins with an introduction to the classes of hydrides and hydrides of hydrogen, discussing element by element through frequent comparisons. The transition metal hydrides and metallic hydrides are also elaborated. This selection concludes with the chapter on bonding and bond strengths in hydrides, followed by the applications of infrared, Raman, and nuclear magnetic resonance spectroscopy. The general chemistry of water and its solvent properties are also briefly deliberated. This publication is suitable for undergraduates, particularly on covering the developments and chemistry of inorganic hydrides.