Relativistic Theory Of Atoms And Molecules

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Relativistic Quantum Theory of Atoms and Molecules

Author : Ian P Grant
Publisher : Springer Science & Business Media
ISBN 13 : 0387350691
Total Pages : 800 pages
Book Rating : 4.3/5 (873 download)

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Book Synopsis Relativistic Quantum Theory of Atoms and Molecules by : Ian P Grant

Download or read book Relativistic Quantum Theory of Atoms and Molecules written by Ian P Grant and published by Springer Science & Business Media. This book was released on 2007-04-15 with total page 800 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Relativistic Theory of Atoms and Molecules

Author : Pekka Pyykkö
Publisher : Springer Science & Business Media
ISBN 13 : 3642933459
Total Pages : 394 pages
Book Rating : 4.6/5 (429 download)

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Book Synopsis Relativistic Theory of Atoms and Molecules by : Pekka Pyykkö

Download or read book Relativistic Theory of Atoms and Molecules written by Pekka Pyykkö and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 394 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Relativistic Theory of Atoms and Molecules III

Author : Pekka Pyykkö
Publisher : Springer Science & Business Media
ISBN 13 : 3642518850
Total Pages : 362 pages
Book Rating : 4.6/5 (425 download)

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Book Synopsis Relativistic Theory of Atoms and Molecules III by : Pekka Pyykkö

Download or read book Relativistic Theory of Atoms and Molecules III written by Pekka Pyykkö and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt: Relativistic effects are of major importance for understanding the properties of heavier atoms and molecules. Volumes I-III of Relativistic Theory of Atoms and Molecules constitute the only available bibliography on related calculations. In Volume III, 3792 new references covering 1993-1999 are added to the database. The material is characterized by an analysis of the respective papers. The volume gives the user a comprehensive bibliography on relativistic atomic and molecular calculations, including studies on the Dirac equation and related solid-state work.

Relativistic Theory of Atoms and Molecules II

Author : Pekka Pyykkö
Publisher : Springer Science & Business Media
ISBN 13 : 364251488X
Total Pages : 486 pages
Book Rating : 4.6/5 (425 download)

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Book Synopsis Relativistic Theory of Atoms and Molecules II by : Pekka Pyykkö

Download or read book Relativistic Theory of Atoms and Molecules II written by Pekka Pyykkö and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 486 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 Effects of Relativity in Atoms, Molecules, and the Solid State

Author : Stephen Wilson
Publisher : Springer Science & Business Media
ISBN 13 : 1461537029
Total Pages : 341 pages
Book Rating : 4.4/5 (615 download)

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Book Synopsis The Effects of Relativity in Atoms, Molecules, and the Solid State by : Stephen Wilson

Download or read book The Effects of Relativity in Atoms, Molecules, and the Solid State written by Stephen Wilson and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 341 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 Theory of Atoms and Molecules II

Author : Pekka Pyykkö
Publisher : Springer
ISBN 13 : 9783540572190
Total Pages : 494 pages
Book Rating : 4.5/5 (721 download)

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Book Synopsis Relativistic Theory of Atoms and Molecules II by : Pekka Pyykkö

Download or read book Relativistic Theory of Atoms and Molecules II written by Pekka Pyykkö and published by Springer. This book was released on 1993-11-03 with total page 494 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Recent Advances in Relativistic Molecular Theory

Author : Kimihiko Hirao
Publisher : World Scientific
ISBN 13 : 9812794905
Total Pages : 343 pages
Book Rating : 4.8/5 (127 download)

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Book Synopsis Recent Advances in Relativistic Molecular Theory by : Kimihiko Hirao

Download or read book Recent Advances in Relativistic Molecular Theory written by Kimihiko Hirao and published by World Scientific. This book was released on 2004 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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."

Relativistic Electronic Structure Theory

Author :
Publisher : Elsevier
ISBN 13 : 9780080540474
Total Pages : 804 pages
Book Rating : 4.5/5 (44 download)

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Book Synopsis Relativistic Electronic Structure Theory by :

Download or read book Relativistic Electronic Structure Theory written by and published by Elsevier. This book was released on 2004-03-05 with total page 804 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 Quantum Chemistry

Author : Markus Reiher
Publisher : John Wiley & Sons
ISBN 13 : 3527312927
Total Pages : 780 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Relativistic Quantum Chemistry by : Markus Reiher

Download or read book Relativistic Quantum Chemistry written by Markus Reiher and published by John Wiley & Sons. This book was released on 2009-02-17 with total page 780 pages. Available in PDF, EPUB and Kindle. Book excerpt: "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.

Methods in Computational Chemistry

Author : Stephen Wilson
Publisher : Springer Science & Business Media
ISBN 13 : 1461307112
Total Pages : 302 pages
Book Rating : 4.4/5 (613 download)

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Book Synopsis Methods in Computational Chemistry by : Stephen Wilson

Download or read book Methods in Computational Chemistry written by Stephen Wilson and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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."

Relativistic Effects in Atoms, Molecules, and Solids

Author : G.L. Malli
Publisher : Springer Science & Business Media
ISBN 13 : 1461335965
Total Pages : 539 pages
Book Rating : 4.4/5 (613 download)

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Book Synopsis Relativistic Effects in Atoms, Molecules, and Solids by : G.L. Malli

Download or read book Relativistic Effects in Atoms, Molecules, and Solids written by G.L. Malli and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 539 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Relativistic Theory of Atoms and Molecules: 1993-1999

Author : Pekka Pyykkö
Publisher :
ISBN 13 :
Total Pages : 380 pages
Book Rating : 4.F/5 ( download)

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Book Synopsis Relativistic Theory of Atoms and Molecules: 1993-1999 by : Pekka Pyykkö

Download or read book Relativistic Theory of Atoms and Molecules: 1993-1999 written by Pekka Pyykkö and published by . This book was released on 1986 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Relativistic Quantum Chemistry

Author : Markus Reiher
Publisher : John Wiley & Sons
ISBN 13 : 3527627499
Total Pages : 692 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Relativistic Quantum Chemistry by : Markus Reiher

Download or read book Relativistic Quantum Chemistry written by Markus Reiher and published by John Wiley & Sons. This book was released on 2009-05-13 with total page 692 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 the contents: * Fundamentals * Relativistic Theory of a Free Electron: Diracï¿1⁄2s Equation * Dirac Theory of a Single Electron in a Central Potential * Many-Electron Theory I: Quantum Electrodynamics * Many-Electron Theory II: Dirac-Hartree-Fock Theory * Elimination of the Small Component * Unitary Transformation Schemes * Relativistic Density Functional Theory * Physical Observables and Molecular Properties * Interpretive Approach to Relativistic Quantum Chemistry 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.

Introduction to the Theory of Collisions of Electrons with Atoms and Molecules

Author : S.P. Khare
Publisher : Springer Science & Business Media
ISBN 13 : 1461506115
Total Pages : 362 pages
Book Rating : 4.4/5 (615 download)

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Book Synopsis Introduction to the Theory of Collisions of Electrons with Atoms and Molecules by : S.P. Khare

Download or read book Introduction to the Theory of Collisions of Electrons with Atoms and Molecules written by S.P. Khare and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt: An understanding of the collisions between micro particles is of great importance for the number of fields belonging to physics, chemistry, astrophysics, biophysics etc. The present book, a theory for electron-atom and molecule collisions is developed using non-relativistic quantum mechanics in a systematic and lucid manner. The scattering theory is an essential part of the quantum mechanics course of all universities. During the last 30 years, the author has lectured on the topics presented in this book (collisions physics, photon-atom collisions, electron-atom and electron-molecule collisions, "electron-photon delayed coincidence technique", etc.) at many institutions including Wayne State University, Detroit, MI, The University of Western Ontario, Canada, and The Meerut University, India. The present book is the outcome of those lectures and is written to serve as a textbook for post-graduate and pre-PhD students and as a reference book for researchers.

A Relativistic Treatment of Atoms and Molecules

Author : Christian Thierfelder
Publisher : Sudwestdeutscher Verlag Fur Hochschulschriften AG
ISBN 13 : 9783838122137
Total Pages : 0 pages
Book Rating : 4.1/5 (221 download)

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Book Synopsis A Relativistic Treatment of Atoms and Molecules by : Christian Thierfelder

Download or read book A Relativistic Treatment of Atoms and Molecules written by Christian Thierfelder and published by Sudwestdeutscher Verlag Fur Hochschulschriften AG. This book was released on 2010-11 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Relativistic quantum chemistry is the relativistic formulation of quantum mechanics applied to many-electron systems, that is to atoms, molecules and solids. It combines the principles of special relativity, which are obeyed by any fundamental physical theory, with the basic rules of quantum mechanics. By construction, it represents the most fundamental theory of all molecular sciences, which describes matter by the action, interaction and motion of the elementary particles. This science is of vital importance to physicists, chemists, material scientists, and biologists with a molecular view of the world. A full relativistic treatment of atoms and molecules which includes the quantization of the electromagnetic field is currently one of the most challenging tasks in electronic structure theory. Therefore, relativistic effects in atoms and molecules were studied computationally. A combination of wave function and density functional based methods within a correct relativistic framework proved necessary to achieve accurate results of various atomic and molecular properties.

Relativistic Methods for Chemists

Author : Maria Barysz
Publisher : Springer Science & Business Media
ISBN 13 : 1402099754
Total Pages : 622 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Relativistic Methods for Chemists by : Maria Barysz

Download or read book Relativistic Methods for Chemists written by Maria Barysz and published by Springer Science & Business Media. This book was released on 2010-04-15 with total page 622 pages. Available in PDF, EPUB and Kindle. Book excerpt: “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.

Atoms and Molecules

Author : Mitchel Weissbluth
Publisher : Elsevier
ISBN 13 : 032314294X
Total Pages : 730 pages
Book Rating : 4.3/5 (231 download)

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Book Synopsis Atoms and Molecules by : Mitchel Weissbluth

Download or read book Atoms and Molecules written by Mitchel Weissbluth and published by Elsevier. This book was released on 2012-12-02 with total page 730 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atoms and Molecules describes the basic properties of atoms and molecules in terms of group theoretical methods in atomic and molecular physics. The book reviews mathematical concepts related to angular momentum properties, finite and continuous rotation groups, tensor operators, the Wigner-Eckart theorem, vector fields, and vector spherical harmonics. The text also explains quantum mechanics, including symmetry considerations, second quantization, density matrices, time-dependent, and time-independent approximation methods. The book explains atomic structure, particularly the Dirac equation in which its nonrelativistic approximation provides the basis for the derivation of the Hamiltonians for all important interactions, such as spin-orbit, external fields, hyperfine. Along with multielectron atoms, the text discusses multiplet theory, the Hartree-Fock formulation, as well as the electromagnetic radiation fields, their interactions with atoms in first and higher orders. The book explores molecules and complexes, including the Born-Oppenheimer approximation, molecular orbitals, the self-consistent field method, electronic states, vibrational and rotational states, molecular spectra, and the ligand field theory. The book can prove useful for graduate or advanced students and academicians in the field of general and applied physics.