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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.
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 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 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.
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.
Relativistic Quantum Mechanics. Wave Equations by Walter Greiner Pdf
Relativistic Quantum Mechanics. Wave Equations concentrates mainly on the wave equations for spin-0 and spin-1/2 particles. Chapter 1 deals with the Klein-Gordon equation and its properties and applications. The chapters that follow introduce the Dirac equation, investigate its covariance properties and present various approaches to obtaining solutions. Numerous applications are discussed in detail, including the two-center Dirac equation, hole theory, CPT symmetry, Klein's paradox, and relativistic symmetry principles. Chapter 15 presents the relativistic wave equations for higher spin (Proca, Rarita-Schwinger, and Bargmann-Wigner). The extensive presentation of the mathematical tools and the 62 worked examples and problems make this a unique text for an advanced quantum mechanics course. This third edition has been slightly revised to bring the text up-to-date.
Author : Ian P Grant Publisher : Springer Science & Business Media Page : 813 pages File Size : 42,9 Mb Release : 2007-04-15 Category : Science ISBN : 9780387350691
Relativistic Quantum Theory of Atoms and Molecules by Ian P Grant Pdf
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 Quantum Mechanics by Hartmut Pilkuhn Pdf
In this book, quantum mechanics is developed from the outset on a relativistic basis, using the superposition principle, Lorentz invariance and gauge invariance. Nonrelativistic quantum mechanics appears as a special case, and classical relativistic mechanics as another one. These special cases are important for giving plausible names to operators, for example "orbital angular momentum", "spin" or "magnetic moment". A subject which is treated for the first time in this book is the theory of binaries in terms of differential equations which have the mathematical structure of the corresponding one-body equations (Klein--Gordon for two spin- less particles, Dirac for two spinor particles).
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."
LSC Relativistic Quantum Mechanics by James Bjorken Pdf
In this text the authors develop a propagator theory of Dirac particles, photons, and Klein-Gordon mesons and per- form a series of calculations designed to illustrate various useful techniques and concepts in electromagnetic, weak, and strong interactions. these include defining and implementing the renormalization program and evaluating effects of radia- tive corrections, such as the Lamb shift, in low-order calculations. The necessary background for the book is pro- vided by a course in nonrelativistic quantum mechanics at the general level of Schiff's text, QUANTUM MECHANICS.
This book presents an accessible treatment of non-relativistic and relativistic quantum mechanics. It is an ideal textbook for undergraduate and graduate physics students, and is also useful to researchers in theoretical physics, quantum mechanics, condensed matter, mathematical physics, quantum chemistry, and electronics. This student-friendly and self-contained textbook covers the typical topics in a core undergraduate program, as well as more advanced, graduate-level topics with an elegant mathematical rigor, contemporary style, and rejuvenated approach. It balances theory and worked examples, which reinforces readers' understanding of fundamental concepts. The analytical methods employed in this book describe physical situations with mathematical rigor and in-depth clarity, emphasizing the essential understanding of the subject matter without need for prior knowledge of classical mechanics, electromagnetic theory, atomic structure, or differential equations. Key Features: • Remains accessible but incorporates a rigorous, updated mathematical treatment • Laid out in a student-friendly structure • Balances theory with its application through examples Lukong Cornelius Fai is a professor of theoretical physics at the Department of Physics, Faculty of Sciences, University of Dschang, Cameroon. He is Head of Condensed Matter and Nanomaterials as well as the Mesoscopic and Multilayer Structures Laboratory. He was formerly a senior associate at the Abdus Salam International Centre for Theoretical Physics (ICTP), Italy. He holds a Master of Science in Physics and Mathematics (1991) as well as a Doctor of Science in Physics and Mathematics (1997) from Moldova State University. He is the author of over 170 scientific publications and five textbooks.
"This graduate-level text contains statistical and quantitative techniques for performing calculations in quantum field theory. Topics include renormalization, functional differentiation and integration, and the Schwinger-Dyson equations; dimensional regularization; the gauge and infrared properties of quantum electrodynamics; and asymptotic behavior and renormalization group methods. Reference features include an appendix, bibliography, and index. 1978 edition"--
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.
Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet. * Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics
PRINCIPLES OF NON-RELATIVISTIC AND RELATIVISTIC QUANTUM MECHANICS by KRORI, K. D. Pdf
Intended for undergraduate and postgraduate students of physics and chemistry, this textbook covers the entire spectrum of both non-relativistic quantum mechanics and relativistic quantum mechanics in a simple style to be truly beneficial to all levels of students. The book is organized in three parts. The first part describes the development of quantum theory, starting from Planck's law to de Broglie hypothesis. The Schrödinger theory has been introduced with relevant logic. This part also includes the treatments of angular momentum, path integral formalism, two-electron systems and interaction of radiation with matter. The second part deals with relativistic quantum theory including Klein–Gordon and Dirac equations, Weyl's neutrino theory, ending with gauge theory applied to Salam–Weinberg electroweak theory. The third part delves into the conceptual foundations of quantum mechanics, and Einstein–Bohr debate culminating in Bell's inequality theorem. The book concludes with a discussion on three quantum interference effects in electromagnetic and gravitation fields each of which has a deep physical importance. NEW TO THE SECOND EDITION • New topics on: o Bose Statistics o Periodic Potential o Clebsech – Gordan Coefficients o Quantum Entanglement • New Appendices on: o Noether's Theorem o Space Reflection, Time Reversal and Charge Conjugation TARGET AUDIENCE • B.Sc./M.Sc. (Physics) • B.Sc./M.Sc. (Chemistry)
Advanced Molecular Quantum Mechanics by R. Moss Pdf
This book is primarily intended for graduate chemists and chemical physicists. Indeed, it is based on a graduate course that I give in the Chemistry Depart ment of Southampton University. Nowadays undergraduate chemistry courses usually include an introduction to quantum mechanics with particular reference to molecular properties and there are a number of excellent textbooks aimed specifically at undergraduate chemists. In valence theory and molecular spectroscopy physical concepts are often encountered that are normally taken on trust. For example, electron spin and the anomalous magnetic moment of the electron are usually accepted as postulates, although they are well understood by physicists. In addition, the advent of new techniques has led to experimental situations that can only be accounted for adequately by relatively sophisticated physical theory. Relativis tic corrections to molecular orbital energies are needed to explain X-ray photo electron spectra, while the use oflasers can give rise to multiphoton transitions, which are not easy to understand using the classical theory of radiation. Of course, the relevant equations may be extracted from the literature, but, if the underlying physics is not understood, this is a practice that is at best dissatisfy ing and at worst dangerous. One instance where great care must be taken is in the use of spectroscopically determined parameters to test the accuracy of elec tronic wave functions.
