Relativistic Effects in Heavy-Element Chemistry and Physics

Relativistic Effects in Heavy-Element Chemistry and Physics

Author: Bernd A. Hess

Publisher: John Wiley & Sons

Published: 2003-01-06

Total Pages: 336

ISBN-13:

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Heavy atoms and their compounds are important in many areas of modern technology. Their versatility in the reactions they undergo is the reason that they can be found in most homogeneous and heterogeneous catalysts. Their magnetism is the decisive property that qualifies them as materials for modern storage devices. The phenomena observed in compounds of heavy atoms such as phosphorescence, magnetism or the tendency for high valency in chemical reactions can to a large extent be traced back to relativistic effects in their electronic structure. Thus, in many respects relativistic effects dominate the physics and chemistry of heavy atoms and their compounds. Chemists are usually aware of these phenomena. However, the theory behind them is not part of the standard chemistry curriculum and thus not widely known among experimentalists. Whilst the relativistic quantum theory of electronic structure is well established in physics, applications of the theory to chemical systems and materials have been feasible only in the last decade and their practical applications in connection with chemical experiment is somewhat out of sight of modern theoretical physics. Relativistic Effects in Heavy Element Chemistry and Physics intends to bridge the gap between chemistry and physics on the one hand and theory and experiment on the other. Topics covered include: - A broad range from quantum electrodynamics to the phenomenology of the compounds of heavy and superheavy elements; - A state-of-the-art survey of the most important theoretical developments and applications in the field of relativistic effects in heavy-element chemistry and physics in the last decade; - Special emphasis on the work of researchers in Europe and Germany in the framework of research programmes of the European Science Foundation and the German Science Foundation.


Theoretical Chemistry and Physics of Heavy and Superheavy Elements

Theoretical Chemistry and Physics of Heavy and Superheavy Elements

Author: U. Kaldor

Publisher: Springer Science & Business Media

Published: 2013-06-29

Total Pages: 580

ISBN-13: 9401701059

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Quantum mechanics provides the fundamental theoretical apparatus for describing the structure and properties of atoms and molecules in terms of the behaviour of their fundamental components, electrons and nudeL For heavy atoms and molecules containing them, the electrons can move at speeds which represent a substantial fraction of the speed of light, and thus relativity must be taken into account. Relativistic quantum mechanics therefore provides the basic formalism for calculating the properties of heavy-atom systems. The purpose of this book is to provide a detailed description of the application of relativistic quantum mechanics to the many-body prob lem in the theoretical chemistry and physics of heavy and superheavy elements. Recent years have witnessed a continued and growing interest in relativistic quantum chemical methods and the associated computa tional algorithms which facilitate their application. This interest is fu elled by the need to develop robust, yet efficient theoretical approaches, together with efficient algorithms, which can be applied to atoms in the lower part of the Periodic Table and, more particularly, molecules and molecular entities containing such atoms. Such relativistic theories and computational algorithms are an essential ingredient for the description of heavy element chemistry, becoming even more important in the case of superheavy elements. They are destined to become an indispensable tool in the quantum chemist's armoury. Indeed, since relativity influences the structure of every atom in the Periodic Table, relativistic molecular structure methods may replace in many applications the non-relativistic techniques widely used in contemporary research.


Relativistic Methods for Chemists

Relativistic Methods for Chemists

Author: Maria Barysz

Publisher: Springer Science & Business Media

Published: 2010-04-15

Total Pages: 622

ISBN-13: 1402099754

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“Relativistic Methods for Chemists”, written by a highly qualified team of authors, is targeted at both experimentalists and theoreticians interested in the area of relativistic effects in atomic and molecular systems and processes and in their consequences for the interpretation of the heavy element’s chemistry. The theoretical part of the book focuses on the relativistic methods for molecular calculations discussing relativistic two-component theory, density functional theory, pseudopotentials and correlations. The experimentally oriented chapters describe the use of relativistic methods in different applications focusing on the design of new materials based on heavy element compounds, the role of the spin-orbit coupling in photochemistry and photobiology, and chirality and its relations to relativistic description of matter and radiation. This book is written at an intermediate level in order to appeal to a broader audience than just experts working in the field of relativistic theory.


Relativistic Theory of Atoms and Molecules II

Relativistic Theory of Atoms and Molecules II

Author: Pekka Pyykkö

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 486

ISBN-13: 364251488X

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Relativistic effects are of major importance for understan- ding the properties of heavier atoms and molecules. This book is still the only comprehensive bibliography on related calculations. The material is organized by subject into ta- bles containing a concise characterization. Together with Volume I (Lecture Notes in Chemistry Vol. 41, ISBN 3-540-17167-3) the literature until 1992 is now covered and 6577 references, with titles, are given in the two books. The book will provide aconvenient reference for theoretical chemists and atomic and molecular physicists interested in the properties of heavier elements. Contents: Introduction - One-particle problems - Quantum electrodynamical effects - Multielectron atoms: methods - Multielectron atoms: results - Symmetry - Molecular calcula- tions - Solid-state theory - Relativistic effects and heavy- element chemistry - Corrections to Volume I - Some comments on notations and terminology - List of acronyms and symbols - Bibliography.


The Chemistry of Superheavy Elements

The Chemistry of Superheavy Elements

Author: Matthias Schädel

Publisher: Springer Science & Business Media

Published: 2003-04-30

Total Pages: 324

ISBN-13: 1402012500

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This book is the first to treat the chemistry of superheavy elements, including important related nuclear aspects, as a self contained topic. It is written for those – students and novices -- who begin to work and those who are working in this fascinating and challenging field of the heaviest and superheavy elements, for their lecturers, their advisers and for the practicing scientists in the field – chemists and physicists - as the most complete source of reference about our today's knowledge of the chemistry of transactinides and superheavy elements. However, besides a number of very detailed discussions for the experts this book shall also provide interesting and easy to read material for teachers who are interested in this subject, for those chemists and physicists who are not experts in the field and for our interested fellow scientists in adjacent fields. Special emphasis is laid on an extensive coverage of the original literature in the reference part of each of the eight chapters to facilitate further and deeper studies of specific aspects. The index for each chapter should provide help to easily find a desired topic and to use this book as a convenient source to get fast access to a desired topic. Superheavy elements – chemical elements which are much heavier than those which we know of from our daily life – are a persistent dream in human minds and the kernel of science fiction literature for about a century.


The Chemistry of Superheavy Elements

The Chemistry of Superheavy Elements

Author: Matthias Schädel

Publisher: Springer Science & Business Media

Published: 2007-05-08

Total Pages: 324

ISBN-13: 0306484153

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This book is the first to treat the chemistry of superheavy elements, including important related nuclear aspects, as a self contained topic. It is written for those – students and novices -- who begin to work and those who are working in this fascinating and challenging field of the heaviest and superheavy elements, for their lecturers, their advisers and for the practicing scientists in the field – chemists and physicists - as the most complete source of reference about our today's knowledge of the chemistry of transactinides and superheavy elements. However, besides a number of very detailed discussions for the experts this book shall also provide interesting and easy to read material for teachers who are interested in this subject, for those chemists and physicists who are not experts in the field and for our interested fellow scientists in adjacent fields. Special emphasis is laid on an extensive coverage of the original literature in the reference part of each of the eight chapters to facilitate further and deeper studies of specific aspects. The index for each chapter should provide help to easily find a desired topic and to use this book as a convenient source to get fast access to a desired topic. Superheavy elements – chemical elements which are much heavier than those which we know of from our daily life – are a persistent dream in human minds and the kernel of science fiction literature for about a century.


The Effects of Relativity in Atoms, Molecules, and the Solid State

The Effects of Relativity in Atoms, Molecules, and the Solid State

Author: Stephen Wilson

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 341

ISBN-13: 1461537029

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Recent years have seen a growing interest in the effects of relativity in atoms, molecules and solids. On the one hand, this can be seen as result of the growing awareness of the importance of relativity in describing the properties of heavy atoms and systems containing them. This has been fueled by the inadequacy of physical models which either neglect relativity or which treat it as a small perturbation. On the other hand, it is dependent upon the technological developments which have resulted in computers powerful enough to make calculations on heavy atoms and on systems containing heavy atoms meaningful. Vector processing and, more recently, parallel processing techniques are playing an increasingly vital role in rendering the algorithms which arise in relativistic studies tractable. This has been exemplified in atomic structure theory, where the dominant role of the central nuclear charge simplifies the problem enough to permit some prediction to be made with high precision, especially for the highly ionized atoms of importance in plasma physics and in laser confinement studies. Today's sophisticated physical models of the atom derived from quantum electrodynamics would be intractable without recourse to modern computational machinery. Relativistic atomic structure calculations have a history dating from the early attempts of Swirles in the mid 1930's but continue to provide one of the primary test beds of modern theoretical physics.


Handbook of Relativistic Quantum Chemistry

Handbook of Relativistic Quantum Chemistry

Author: Wenjian Liu

Publisher: Springer

Published: 2016-02-08

Total Pages: 1200

ISBN-13: 9783642416118

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This handbook covers new methodological developments and applications of relativistic quantum chemistry. It also pays attention to the foundation of relativistic quantum mechanics and addresses a number of fundamental issues that have not been covered by any book. For instance, what is the appropriate relativistic many-electron Hamiltonian? How to do relativistic explicit/local correlation? How to formulate relativistic properties? How to combine double-group and time-reversal symmetries? How to do QED calculations for molecules? Just to name a few. This book aims to establish the big picture of relativistic molecular quantum mechanics, ranging from pedagogic introduction for uninitiated readers, advanced methodologies and efficient algorithms for experts, to possible future perspectives, such that the reader knows when/how to apply/develop the methodologies. This self-contained two-volume book can be regarded as a supplement to the three-volume "Handbook of Computational Chemistry", which contains no relativity at all. It is to be composed of 6 sections with different chapters (will be further expanded), each of which is to be written by the most active experts, who will be invited upon approval of this proposal.