Relativistic Effects In Chemistry Applications

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Relativistic Effects in Chemistry, Theory and Techniques and Relativistic Effects in Chemistry

Krishnan Balasubramanian
Relativistic Effects in Chemistry Theory and Techniques and Relativistic Effects in Chemistry Book PDF

Author : Krishnan Balasubramanian
Publisher : Wiley-Interscience
Page : 301 pages
File Size : 43,7 Mb
Release : 1997-04-21
Category : Science
ISBN : 047130400X

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Relativistic Effects in Chemistry, Theory and Techniques and Relativistic Effects in Chemistry by Krishnan Balasubramanian Pdf

E = mc2 and the Periodic Table . . . RELATIVISTIC EFFECTS IN CHEMISTRY This century's most famous equation, Einstein's special theory of relativity, transformed our comprehension of the nature of time and matter. Today, making use of the theory in a relativistic analysis of heavy molecules, that is, computing the properties and nature of electrons, is the work of chemists intent on exploring the mysteries of minute particles. The first work of its kind, Relativistic Effects in Chemistry details the computational and analytical methods used in studying the relativistic effects in chemical bonding as well as the spectroscopic properties of molecules containing very heavy atoms. The first of two independent volumes, Part A: Theory and Techniques describes the basic techniques of relativistic quantum chemistry. Its systematic five-part format begins with a detailed exposition of Einstein's special theory of relativity, the significance of relativity in chemistry, and the nature of relativistic effects, especially with molecules containing both main group atoms and transition metal atoms. Chapter 3 discusses the fundamentals of relativistic quantum mechanics starting from the Klein-Gordon equation through such advanced constructs as the Breit-Pauli and Dirac multielectron Hamiltonian. Modern computational techniques, of importance with problems involving very heavy molecules, are outlined in Chapter 4. These include the relativistic effective core potentials, ab initio CASSCF, CI, and RCI techniques. Chapter 5 describes relativistic symmetry using the double group symmetry of molecules and the classification of relativistic electronic states and is of special importance to chemists or spectroscopists interested in computing or analyzing electronic states of molecules containing very heavy atoms. An exceptional introduction to one of chemistry's foremost analytical techniques, Relativistic Effects in Chemistry is also evidence of the still unending reverberations of Einstein's revolutionary theory.

Relativistic Methods for Chemists

Maria Barysz,Yasuyuki Ishikawa
Relativistic Methods for Chemists Book PDF

Author : Maria Barysz,Yasuyuki Ishikawa
Publisher : Springer Science & Business Media
Page : 622 pages
File Size : 43,9 Mb
Release : 2010-04-15
Category : Science
ISBN : 9781402099755

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Relativistic Methods for Chemists by Maria Barysz,Yasuyuki Ishikawa Pdf

“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 Effects in Chemistry, Set

Krishnan Balasubramanian
Relativistic Effects in Chemistry Set Book PDF

Author : Krishnan Balasubramanian
Publisher : Wiley-Interscience
Page : 0 pages
File Size : 50,5 Mb
Release : 1997-05-28
Category : Science
ISBN : 0471181846

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Relativistic Effects in Chemistry, Set by Krishnan Balasubramanian Pdf

A practical, comprehensive reference for relativistic quantum chemistry Relativistic Effects in Chemistry is a comprehensive reference, and the only book to provide comprehensive computational results of all covered species. Covering all aspects of relativistic quantum chemistry, this set is split into two volumes for ease of use: Part A describes basic theory and techniques used to study the relativistic effects of chemical bonding and spectroscopic properties of molecules containing both main group and transition metal atoms; Part B describes very heavy atoms, and provides results of computations on clusters, halides, hydrides, chalconides, lanthanides, and actinides, including metals in fullerene cages.

Relativistic Electronic Structure Theory

Anonim
Relativistic Electronic Structure Theory Book PDF

Author : Anonim
Publisher : Elsevier
Page : 805 pages
File Size : 48,5 Mb
Release : 2004-03-05
Category : Science
ISBN : 9780080540474

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Relativistic Electronic Structure Theory by Anonim Pdf

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 Effects in Heavy-Element Chemistry and Physics

Bernd A. Hess
Relativistic Effects in Heavy Element Chemistry and Physics Book PDF

Author : Bernd A. Hess
Publisher : John Wiley & Sons
Page : 336 pages
File Size : 54,9 Mb
Release : 2003-01-06
Category : Science
ISBN : UOM:39015056244505

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Relativistic Effects in Heavy-Element Chemistry and Physics by Bernd A. Hess Pdf

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.

Recent Advances in Relativistic Molecular Theory

Kimihiko Hirao
Recent Advances in Relativistic Molecular Theory Book PDF

Author : Kimihiko Hirao
Publisher : World Scientific
Page : 343 pages
File Size : 42,9 Mb
Release : 2004
Category : Science
ISBN : 9789812794901

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Recent Advances in Relativistic Molecular Theory by Kimihiko Hirao Pdf

Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the SchrAdinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20OCo25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.With the increasing use of relativistic quantum chemical techniques in chemistry, there is an obvious need to provide experts' reviews of the methods and algorithms. This volume aims to disseminate aspects of relativistic many-electron theories and their exciting developments by practitioners. Together, the nine chapters provide an in-depth account of the most important topics of contemporary research in relativistic quantum chemistry, ranging from quasirelativistic effective core potential methods to relativistic coupled cluster theory."

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

Stephen Wilson,I.P. Grant,B.L. Gyorffy
The Effects of Relativity in Atoms Molecules and the Solid State Book PDF

Author : Stephen Wilson,I.P. Grant,B.L. Gyorffy
Publisher : Springer Science & Business Media
Page : 341 pages
File Size : 52,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781461537021

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The Effects of Relativity in Atoms, Molecules, and the Solid State by Stephen Wilson,I.P. Grant,B.L. Gyorffy Pdf

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.

Introduction to Relativistic Quantum Chemistry

Kenneth G. Dyall,Knut Faegri Jr.
Introduction to Relativistic Quantum Chemistry Book PDF

Author : Kenneth G. Dyall,Knut Faegri Jr.
Publisher : Oxford University Press
Page : 544 pages
File Size : 46,8 Mb
Release : 2007-04-19
Category : Science
ISBN : 9780190286378

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Introduction to Relativistic Quantum Chemistry by Kenneth G. Dyall,Knut Faegri Jr. Pdf

This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity.

Relativistic Effects in Chemistry, Applications

Krishnan Balasubramanian
Relativistic Effects in Chemistry Applications Book PDF

Author : Krishnan Balasubramanian
Publisher : Wiley-Interscience
Page : 552 pages
File Size : 46,5 Mb
Release : 1997-05-23
Category : Science
ISBN : UOM:39015041093116

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Relativistic Effects in Chemistry, Applications by Krishnan Balasubramanian Pdf

E = mc2 and the Periodic Table . . . RELATIVISTIC EFFECTS IN CHEMISTRY This century's most famous equation, Einstein's special theory of relativity, transformed our comprehension of the nature of time and matter. Today, making use of the theory in a relativistic analysis of heavy molecules, that is, computing the properties and nature of electrons, is the work of chemists intent on exploring the mysteries of minute particles. The first work of its kind, Relativistic Effects in Chemistry details the computational and analytical methods used in studying the relativistic effects in chemical bonding as well as the spectroscopic properties of molecules containing very heavy atoms. The second of two independent volumes, Part B: Applications contains specific experimental and theoretical results on the electronic states of molecules containing very heavy atoms as well as their spectroscopic properties and electronic structures. The first one-volume catalog of comprehensive computational results, Part B details: * the relativistic effects on the electronic structure of transition metal clusters, such as the Cu, Ag, and Au triad * the electronic structure of open-shell transition metal clusters such as Rh3 and Ir3 * the electronic and spectroscopic properties of heteronuclear diatomics of main group p-block elements from Ga to Po, especially the diatomic hydrides, halides, and chalconides * the clusters of the very heavy main group p-block elements from Ga to Po * the relativistic effects on molecules containing lanthanide and actinide atoms, including metals inside fullerenes. An extraordinary new examination of Periodic Table elements, Part B of Relativistic Effects in Chemistry is also evidence of the enduring influence of Einstein's revolutionary theory.

Methods in Computational Chemistry

Stephen Wilson
Methods in Computational Chemistry Book PDF

Author : Stephen Wilson
Publisher : Springer Science & Business Media
Page : 302 pages
File Size : 49,8 Mb
Release : 2013-11-11
Category : Science
ISBN : 9781461307112

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Methods in Computational Chemistry by Stephen Wilson Pdf

Thisvolume isdevotedtomethodsfor thestudyoftheeffectsofrelativity on theelectronicstructure ofatomsand molecules. The accurate descrip tionofrelativisticeffectsinheavyatomshaslongbeenrecognizedasoneof the central problems ofatomic physics. Contemporary relativistic atomic structure calculations can be performed almost routinely. Recent years have seen agrowinginterestin thestudyoftheeffects ofrelativityon the structureofmolecules. Even for molecularsystemscontainingatoms from thesecondrowoftheperiodictable theenergyassociatedwith relativistic effects is often larger than that arising from electron correlation. For moleculescontainingheavieratoms relativistic effects become increasingly important, andforsystemscontainingveryheavyatomsrelativityisknown todominatemanychemicalproperties. In this volum, one of the pioneers of relativistic atomic structure calculations, Ian P. Grant, providesadetailedsurveyofthecomputational techniquesemployedincontemporarystudiesoftheeffectsofrelativityon atomicstructure. Thisisanareaofresearchinwhichcalculationscanoften lead to a particularly impressive degreeofagreement between theoryand experiment. Furthermore, theseatomicstudies haveprovided manyofthe foundations of a fully relativistic quantum chemistry. However, the spherical symmetry ofatoms allows significantsimplificationsto bemade in their quantum mechanical treatment, simplifications which are not possibleinstudiesofmolecules. Inparticular, as is wellknown from non relativistictheoriesofmolecularelectronicstructure, itisalmostobligatory to invoke the algebraic approximation in molecular work and use finite basis set expansions. The problem of describing relativistic effects in molecules is addressed in Chapter2 by Stephen Wilson. This chapter is devotedtoab initiorelativisticmolecularstructurecalculationsinwhichall electrons are explicitly considered. The problem of induding relativistic effects in molecular studies is also addressed in Chapters3 and 4. In Chapter 3, Odd Gropen describes the use of relativistic effective core ix x Preface potentials in calculations on molecular systems involving heavy atoms. This approach can lead to more tractable algorithms than the methods described in Chapter2 and thus significantly extends the range of applications. The use of semiempirical methods has yielded a wealth of informationabouttheinfluenceofrelativityonthechemistryoftheheavier elements. Thisimportantarea is reviewed inChapter4 by Pekka Pyykk6. Finally, inChapter5, Harry M."

Quantum Theory for Chemical Applications

Jochen Autschbach
Quantum Theory for Chemical Applications Book PDF

Author : Jochen Autschbach
Publisher : Oxford University Press
Page : 416 pages
File Size : 52,5 Mb
Release : 2020-12-07
Category : Science
ISBN : 9780190920814

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Quantum Theory for Chemical Applications by Jochen Autschbach Pdf

Quantum theory and computational chemistry have become integral to the fields of chemistry, chemical engineering, and materials chemistry. Concepts of chemical bonding, band structure, material properties, and interactions between light and matter at the molecular scale tend to be expressed in the framework of orbital theory, even when numerical calculations go beyond simple orbital models. Yet, the connections between these theoretical models and experimental observations are often unclear. It is important--now more than ever--that students master quantum theory if they are going to apply chemical concepts. In this book, Jochen Autschbach connects the abstract with the concrete in an elegant way, creating a guiding text for scholars and students alike. Quantum Theory for Chemical Applications covers the quantum theory of atoms, molecules, and extended periodic systems. Autschbach goes beyond standard textbooks by connecting the molecular and band structure perspectives, covering response theory, and more. The book is broken into four parts: Basic Theoretical Concepts; Atomic, Molecular, and Crystal Orbitals; Further Basic Concepts of Quantum Theory; and Advanced Topics, such as relativistic quantum chemistry and molecule-light interactions. The foresight Autschbach provides is immense, and he sets up a solid theoretical background for nearly every quantum chemistry method used in contemporary research. Because quantum theory tells us what the electrons do in atoms, molecules, and extended systems, the pages in this book are full of answers to questions both long-held and never-before considered.

Relativistic Quantum Chemistry

Markus Reiher,Alexander Wolf
Relativistic Quantum Chemistry Book PDF

Author : Markus Reiher,Alexander Wolf
Publisher : John Wiley & Sons
Page : 780 pages
File Size : 45,9 Mb
Release : 2009-02-17
Category : Science
ISBN : 9783527312924

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Relativistic Quantum Chemistry by Markus Reiher,Alexander Wolf Pdf

"Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists." --Book Jacket.

Chemical Modelling

Alan Hinchliffe
Chemical Modelling Book PDF

Author : Alan Hinchliffe
Publisher : Royal Society of Chemistry
Page : 400 pages
File Size : 41,8 Mb
Release : 2008-11-19
Category : Science
ISBN : 9781847558893

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Chemical Modelling by Alan Hinchliffe Pdf

Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Volume 5 covers literature published from June 2005 to May 2007.

Theoretical Chemistry and Physics of Heavy and Superheavy Elements

U. Kaldor,Stephen Wilson
Theoretical Chemistry and Physics of Heavy and Superheavy Elements Book PDF

Author : U. Kaldor,Stephen Wilson
Publisher : Springer Science & Business Media
Page : 580 pages
File Size : 52,5 Mb
Release : 2013-06-29
Category : Science
ISBN : 9789401701051

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Theoretical Chemistry and Physics of Heavy and Superheavy Elements by U. Kaldor,Stephen Wilson Pdf

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

Pekka Pyykkö
Relativistic Theory of Atoms and Molecules II Book PDF

Author : Pekka Pyykkö
Publisher : Springer Science & Business Media
Page : 486 pages
File Size : 46,8 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642514883

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Relativistic Theory of Atoms and Molecules II by Pekka Pyykkö Pdf

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.