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Theoretical Chemistry and Physics of Heavy and Superheavy Elements

Theoretical Chemistry and Physics of Heavy and Superheavy Elements Author U. Kaldor
ISBN-10 9789401701051
Release 2013-06-29
Pages 565
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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.

Trends and Perspectives in Modern Computational Science

Trends and Perspectives in Modern Computational Science Author George Maroulis
ISBN-10 9789047418627
Release 2006-10-27
Pages 600
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This volume contains a collection of the lectures of the invited speakers and symposium organizers presented at the International Conference of Computational methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. The content of the papers bears upon new developments of Computational Science pertinent to Physics, Chemistry, Biology, Medicine, Mathematics and Engineering. Molecular Science is a privileged ground for the application and evaluation of new mathematical tools and computational methods. In recent years, novelty and progress with greatest conceivable speed is common experience. This flavor of research findings carrying many consequences for distant fields is easily evidenced in the lectures collected in this volume.

Practical Aspects of Computational Chemistry I

Practical Aspects of Computational Chemistry I Author Jerzy Leszczynski
ISBN-10 9789400709195
Release 2012-01-02
Pages 680
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Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends gathers the advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title itself reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to which all authors have participated and contributed to its success. This volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “Structural Chemistry”? Is there any way to avoid the problem of intruder state in the multi-reference formulation? What is the recent progress on multi-reference coupled cluster theory? Starting with a historical account of structural chemistry, the book focuses on the recent advances made in promising theories such as many body Brillouin-Wigner theory, multireference state-specific coupled cluster theory, relativistic effect in chemistry, linear and nonlinear optical properties of molecules, solution to Kohn-Sham problem, electronic structure of solid state materials, development of model core potential, quantum Monte Carlo method, nano and molecular electronics, dynamics of photodimerization and excited states, intermolecular interactions, hydrogen bonding and non-hydrogen bonding interactions, conformational flexibility, metal cations in zeolite catalyst and interaction of nucleic acid bases with minerals. Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problem of chemical and physical importance. This book will provide valuable information to undergraduate, graduate, and PhD students as well as to established researchers.

Recent Advances in Relativistic Molecular Theory

Recent Advances in Relativistic Molecular Theory Author Kimihiko Hirao
ISBN-10 9789812794901
Release 2004
Pages 327
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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."

American Book Publishing Record

American Book Publishing Record Author
ISBN-10 UOM:39015066043160
Release 2004
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American Book Publishing Record has been writing in one form or another for most of life. You can find so many inspiration from American Book Publishing Record also informative, and entertaining. Click DOWNLOAD or Read Online button to get full American Book Publishing Record book for free.

Books in Print 2004 2005

Books in Print  2004 2005 Author
ISBN-10 0835246477
Release 2004
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Books in Print 2004 2005 has been writing in one form or another for most of life. You can find so many inspiration from Books in Print 2004 2005 also informative, and entertaining. Click DOWNLOAD or Read Online button to get full Books in Print 2004 2005 book for free.

Relativistic Methods for Chemists

Relativistic Methods for Chemists Author Maria Barysz
ISBN-10 1402099754
Release 2010-04-15
Pages 613
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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 Electronic Structure Theory

Relativistic Electronic Structure Theory Author
ISBN-10 0080540473
Release 2004-03-05
Pages 804
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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.

New Horizons in Fundamental Physics

New Horizons in Fundamental Physics Author Stefan Schramm
ISBN-10 9783319441658
Release 2016-11-11
Pages 389
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This volume presents the state-of-the-art in selected topics across modern nuclear physics, covering fields of central importance to research and illustrating their connection to many different areas of physics. It describes recent progress in the study of superheavy and exotic nuclei, which is pushing our knowledge to ever heavier elements and neutron-richer isotopes. Extending nuclear physics to systems that are many times denser than even the core of an atomic nucleus, one enters the realm of the physics of neutron stars and possibly quark stars, a topic that is intensively investigated with many ground-based and outer-space research missions as well as numerous theoretical works. By colliding two nuclei at very high ultra-relativistic energies one can create a fireball of extremely hot matter, reminiscent of the universe very shortly after the big bang, leading to a phase of melted hadrons and free quarks and gluons, the so-called quark-gluon plasma. These studies tie up with effects of crucial importance in other fields. During the collision of heavy ions, electric fields of extreme strength are produced, potentially destabilizing the vacuum of the atomic physics system, subsequently leading to the decay of the vacuum state and the emission of positrons. In neutron stars the ultra-dense matter might support extremely high magnetic fields, far beyond anything that can be produced in the laboratory, significantly affecting the stellar properties. At very high densities general relativity predicts the stellar collapse to a black hole. However, a number of current theoretical activities, modifying Einstein’s theory, point to possible alternative scenarios, where this collapse might be avoided. These and related topics are addressed in this book in a series of highly readable chapters. In addition, the book includes fundamental analyses of the practicalities involved in transiting to an electricity supply mainly based on renewable energies, investigating this scenario less from an engineering and more from a physics point of view. While the topics comprise a large scope of activities, the contributions also show an extensive overlap in the methodology and in the analytical and numerical tools involved in tackling these diverse research fields that are the forefront of modern science.

The Chemistry of Superheavy Elements

The Chemistry of Superheavy Elements Author Matthias Schädel
ISBN-10 9783642374661
Release 2013-11-30
Pages 521
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The second edition of "The Chemistry of the Superheavy Elements" provides a complete coverage of the chemistry of a series of elements beginning with atomic number 104 – the transactinides or superheavy elements – including their nuclear properties and production in nuclear reactions at heavy-ion accelerators. The contributors to this work include many renowned scientists who, during the last decades, have made vast contributions towards understanding the physics and chemistry of these elusive elements, both experimentally and theoretically. The main emphasis here is on demonstrating the fascinating studies involved in probing the architecture of the Periodic Table at its uppermost end, where relativistic effects drastically influence chemical properties. All known chemical properties of these elements are described together with the experimental techniques applied to study these short-lived man-made elements one atom-at-a-time. The status of theoretical chemistry and of empirical models is presented as well as aspects of nuclear physics. In addition, one chapter outlines the meanderings in this field from a historical perspective and the search for superheavy elements in Nature.

Practical Aspects of Computational Chemistry

Practical Aspects of Computational Chemistry Author Jerzy Leszczynski
ISBN-10 9048126878
Release 2009-10-03
Pages 465
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"Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.

Relativistic Density Functional for Nuclear Structure

Relativistic Density Functional for Nuclear Structure Author Jie Meng
ISBN-10 9789814733274
Release 2016-01-11
Pages 716
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This book aims to provide a detailed introduction to the state-of-the-art covariant density functional theory, which follows the Lorentz invariance from the very beginning and is able to describe nuclear many-body quantum systems microscopically and self-consistently. Covariant density functional theory was introduced in nuclear physics in the 1970s and has since been developed and used to describe the diversity of nuclear properties and phenomena with great success. In order to provide an advanced and updated textbook of covariant density functional theory for graduate students and nuclear physics researchers, this book summarizes the enormous amount of material that has accumulated in the field of covariant density functional theory over the last few decades as well as the latest developments in this area. Moreover, the book contains enough details for readers to follow the formalism and theoretical results, and provides exhaustive references to explore the research literature. Contents:Concept of Covariant Density Functional Theory (P Ring)Relativistic Mean-Field Theory (J Meng, P Ring and P W Zhao)Relativistic Mean Field Description of Exotic Nuclei (J Meng, P Ring, P W Zhao and S G Zhou)Relativistic Hartree–Fock–Bogoliubov Theory: Ground States and Excitations (W H Long, J Meng and N Van Giai)Superheavy Nuclei and Fission Barriers (B N Lu, J Zhao, E G Zhao and S G Zhou)Relativistic Symmetries in Nuclear Single-Particle Spectra (J Y Guo, H Z Liang, J Meng and S-G Zhou)Structure of Hypernuclei in Relativistic Approaches (K Hagino and J M Yao)Rotating Nuclei: From Ground State to the Extremes of Spin and Deformation (A V Afanasjev)Novel Rotational Excitations (J Meng, S Q Zhang and P W Zhao)Small Amplitude Motion (N Paar and Y Niu)Nuclear Shell Structure and Response with Quasiparticle-Vibration Coupling (E Litvinova and P Ring)Beyond the Relativistic Mean-Field Approximation — Collective Correlations (Z P Li, T Nikšić, D Vretenar and J M Yao)Heavy Element in Astrophysical Nucleosynthesis (B H Sun and Z M Niu)Relativistic Density Functional Theory for Finite Nuclei and Neutron Stars (J Piekarewicz)Relativistic Versus Non-Relativistic Mean Field (P-G Reinhard) Readership: Graduate students in nuclear physics, nuclear physicists; theoretical physicists interested in the study of quantum many body problems. Key Features:This book focuses on the covariant version of density functional theory, summarizes the latest developments as well as the enormous amount of material that has accumulated over the last few decades, and provides a comprehensive overview of its development and applications for nuclear structureThis book contains enough details for a beginner in nuclear physics to follow the formalism and theoretical results, and provides exhaustive references to explore the research literatureThe authors include all the experts in this field including many world-leading scientists from China, Europe, Japan, and United StatesKeywords:Covariant Density Functional Theory;Relativistic Mean-Field;Pairing Correlations;Exotic Nucleus;Hartree(–Fock)–Bogoliubov Theory;Relativistic Symmetries;Superheavy Nuclei;Fission;Hypernuclei;Well-Deformed and Superdeformed Rotational Excitation;Electric and Magnetic Rotation;Collective Excitations;Small Amplitude Motion;Quasiparticle-Vibration Coupling;Beyond Mean-Field Approximation;Astrophysical Nucleosynthesis;Neutron Star

Rare Earths and Actinides in High Energy Spectroscopy

Rare Earths and Actinides in High Energy Spectroscopy Author Christiane Bonnelle
ISBN-10 9789048128792
Release 2015-12-22
Pages 380
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This unique monograph covers recent theoretical and experimental results on the complex character of f electrons in materials containing lanthanides (rare earths) or actinides, such as alpha-cerium and delta-plutonium. It answers the urgent need for a general presentation of the body of experimental and theoretical results presently available in this challenging domain. Some of the fast developing applications of lanthanide and actinide materials are mentioned. Materials containing atoms with an open f shell have electronic and crystalline properties that are controlled by the localized or delocalized character of the f electrons. This book gives a theoretical discussion of the various spectroscopic methods that shed light on the character of the f electrons and on the connection between their localization and the properties of these materials. Part 1 covers the characteristics of the f electrons in atoms and solids and includes a discussion of the properties of lanthanides and actinides in connection with the f electrons. Part 2 describes the various spectroscopic methods that are used to establish the electronic distributions and energies of the states. Examples involve the determination of f electron distributions by high energy spectroscopy methods with separate treatment of the valence and core electrons. Part 3 concentrates on the theoretical treatment of electronic transitions involving f electrons and simulations of the lanthanide spectra, including comparison with the available experimental data. Part 4 discusses the localized or delocalized character of the f electrons in actinides and their compounds, including comparison (analogies & differences) between the 4f and 5f electron materials. This monograph should be of great value for researchers, academics and engineers working in the fields of high energy spectroscopy, electronic and nuclear science and technology, as well as materials involving rare earths and radio-elements.

Molecular Quantum Dynamics

Molecular Quantum Dynamics Author Fabien Gatti
ISBN-10 9783642452901
Release 2014-04-09
Pages 273
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This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.

Nuclear Physics

Nuclear Physics Author National Research Council
ISBN-10 9780309260435
Release 2013-02-25
Pages 276
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The principal goals of the study were to articulate the scientific rationale and objectives of the field and then to take a long-term strategic view of U.S. nuclear science in the global context for setting future directions for the field. Nuclear Physics: Exploring the Heart of Matter provides a long-term assessment of an outlook for nuclear physics. The first phase of the report articulates the scientific rationale and objectives of the field, while the second phase provides a global context for the field and its long-term priorities and proposes a framework for progress through 2020 and beyond. In the second phase of the study, also developing a framework for progress through 2020 and beyond, the committee carefully considered the balance between universities and government facilities in terms of research and workforce development and the role of international collaborations in leveraging future investments. Nuclear physics today is a diverse field, encompassing research that spans dimensions from a tiny fraction of the volume of the individual particles (neutrons and protons) in the atomic nucleus to the enormous scales of astrophysical objects in the cosmos. Nuclear Physics: Exploring the Heart of Matter explains the research objectives, which include the desire not only to better understand the nature of matter interacting at the nuclear level, but also to describe the state of the universe that existed at the big bang. This report explains how the universe can now be studied in the most advanced colliding-beam accelerators, where strong forces are the dominant interactions, as well as the nature of neutrinos.

Nuclear and Radiochemistry

Nuclear and Radiochemistry Author Gerhart Friedlander
ISBN-10 047186255X
Release 1981-08-10
Pages 704
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Introduction to Radiation Chemistry Third Edition J. W. T. Spinks and R. J. Woods The only single source guide to radiation chemistry has now been expanded to include new material on applied radiation chemistry and experimental methods, as well as gaseous and solid systems. Other enhancements include broadened coverage of chemical reactions initiated by high-energy and their commercial applications, as well as new topics related to kinetics and experimental procedures. The Third Edition features numerical data in Sl units, simplifying most radiation-chemical calculations, an expanded problem section, and key references updated to reflect recent research. 1990 (0 471-61403-3) 574 pp. The Elements Beyond Uranium Glenn T. Seaborg and Walter D. Loveland Written by the team of Nobel Laureate Glenn Seaborg--an active participant in the discovery of transuranium elements--and leading chemist, Walter Loveland, here is a unique inside account of the discovery of these elements as well as the first definitive look at their chemical, physical, and nuclear properties. The book contains detailed discussions of nuclear synthesis reactions, experimental techniques, natural occurrence, superheavy elements, practical applications, and predictions for the future, as well as such special features as excerpts from original notebooks, pictures of element discovery teams, and up-to-date tables of nuclear properties. 1990 (0 471-89062-6) 359 pp.

Introduction to Relativistic Quantum Chemistry

Introduction to Relativistic Quantum Chemistry Author Kenneth G. Dyall
ISBN-10 9780190286378
Release 2007-04-19
Pages 544
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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.