Author: Hugh P. KellyPublisher: AIP Conference Proceedings (Nu
ISBN:
Category : Science
Languages : en
Pages : 360
Book Description
Relativistic and QED Effects in Heavy Atoms
Author: Hugh P. KellyPublisher: AIP Conference Proceedings (Nu
ISBN:
Category : Science
Languages : en
Pages : 360
Book Description
The Effects of Relativity in Atoms, Molecules, and the Solid State
Author: Stephen WilsonPublisher: Springer Science & Business Media
ISBN: 1461537029
Category : Science
Languages : en
Pages : 341
Book Description
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.
Relativistic Effects in Atoms, Molecules, and Solids
Author: G.L. MalliPublisher: Springer Science & Business Media
ISBN: 1461335965
Category : Science
Languages : en
Pages : 539
Book Description
The NATO Advanced Study Institute (ASI) on "Relativistic Effects in Atoms, Molecules and Solids" cosponsored by Simon Fraser University (SFU) and Natural Sciences and Engineering Research Council of Canada (NSERC) was held at the University of British Columbia (UBC) , Van couver, Canada from August 10th until August 21st, 1981. A total of 77 lecturers and students with diverse backgrounds in Chemistry, Physics, Mathematics and various interdisciplinary subjects attended the ASI. In the proposal submitted to NATO for financial support for this ASI, it was suggested that recent impressive experimental developments coupled with the availability of sophisticated computer technology for detailed investigation of the relativistic structure of atoms, molecules and solids would provide an excellent testing ground for the validity and accuracy of the theoretical treatment of the rela tivistic many-electron systems involving medium and heavy atoms. Such systems are also of interest to the current energy crisis because of their usage for photovoltaic devices, nuclear fuels (UF6), fusion lasers (Xe*2)' catalysts for solar energy conversion, etc.
Atomic Theory Workshop on Relativistic and QED Effects in Heavy Atoms
Author: Hugh P. KellyPublisher:
ISBN:
Category : Atomic theory
Languages : en
Pages : 338
Book Description
Relativistic Effects in Heavy-Element Chemistry and Physics
Author: Bernd A. HessPublisher: John Wiley & Sons
ISBN:
Category : Science
Languages : en
Pages : 336
Book Description
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.
Relativistic Quantum Theory of Atoms and Molecules
Author: Ian P GrantPublisher: Springer Science & Business Media
ISBN: 0387350691
Category : Science
Languages : en
Pages : 813
Book Description
This book is intended for physicists and chemists who need to understand the theory of atomic and molecular structure and processes, and who wish to apply the theory to practical problems. As far as practicable, the book provides a self-contained account of the theory of relativistic atomic and molecular structure, based on the accepted formalism of bound-state Quantum Electrodynamics. The author was elected a Fellow of the Royal Society of London in 1992.
Theoretical Chemistry and Physics of Heavy and Superheavy Elements
Author: U. KaldorPublisher: Springer Science & Business Media
ISBN: 9401701059
Category : Science
Languages : en
Pages : 580
Book Description
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 Theory of Atoms and Molecules II
Author: Pekka PyykköPublisher: Springer Science & Business Media
ISBN: 364251488X
Category : Science
Languages : en
Pages : 486
Book Description
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.
Relativistic Electronic Structure Theory
Author: Publisher: Elsevier
ISBN: 0080540473
Category : Science
Languages : en
Pages : 805
Book Description
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.
Relativistic Theory of Atoms and Molecules
Author: Pekka PyykköPublisher: Springer Science & Business Media
ISBN: 3642933459
Category : Science
Languages : en
Pages : 394
Book Description