Introduction to Relativistic Quantum Chemistry

Author: Kenneth G. Dyall,Knut Faegri Jr.

Publisher: Oxford University Press

ISBN: 0190286377

Category: Science

Page: 544

View: 3947


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.

Advanced Molecular Quantum Mechanics

An Introduction to Relativistic Quantum Mechanics and the Quantum Theory of Radiation

Author: R. Moss

Publisher: Springer Science & Business Media

ISBN: 9400956886

Category: Juvenile Nonfiction

Page: 300

View: 9894


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.

Relativistic Quantum Mechanics. Wave Equations

Author: Walter Greiner

Publisher: Springer Science & Business Media

ISBN: 9783540674573

Category: Science

Page: 424

View: 9637


This revised and up to date classic reference lays the foundation for subsequent studies in advanced quantum mechanics and field theory, offering problems and solutions to guide readers through Greiner's lecture texts. Includes 87 worked examples and exercises. 443 p.

Handbook of Relativistic Quantum Chemistry

Author: Wenjian Liu

Publisher: Springer

ISBN: 9783642407659

Category: Science

Page: 1200

View: 5081


This handbook covers new methodological developments and applications of relativistic quantum chemistry. It also pays attention to the foundation of relativistic quantum mechanics and addresses a number of fundamental issues that have not been covered by any book. For instance, what is the appropriate relativistic many-electron Hamiltonian? How to do relativistic explicit/local correlation? How to formulate relativistic properties? How to combine double-group and time-reversal symmetries? How to do QED calculations for molecules? Just to name a few. This book aims to establish the big picture of relativistic molecular quantum mechanics, ranging from pedagogic introduction for uninitiated readers, advanced methodologies and efficient algorithms for experts, to possible future perspectives, such that the reader knows when/how to apply/develop the methodologies. This self-contained two-volume book can be regarded as a supplement to the three-volume "Handbook of Computational Chemistry", which contains no relativity at all. It is to be composed of 6 sections with different chapters (will be further expanded), each of which is to be written by the most active experts, who will be invited upon approval of this proposal.

Relativistic Methods for Chemists

Author: Maria Barysz,Yasuyuki Ishikawa

Publisher: Springer Science & Business Media

ISBN: 9781402099755

Category: Science

Page: 613

View: 7684


“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.

Group Theory in Quantum Mechanics

An Introduction to Its Present Usage

Author: Volker Heine

Publisher: Elsevier

ISBN: 1483152006

Category: Science

Page: 478

View: 3322


Group Theory in Quantum Mechanics: An Introduction to its Present Usage introduces the reader to the three main uses of group theory in quantum mechanics: to label energy levels and the corresponding eigenstates; to discuss qualitatively the splitting of energy levels as one starts from an approximate Hamiltonian and adds correction terms; and to aid in the evaluation of matrix elements of all kinds, and in particular to provide general selection rules for the non-zero ones. The theme is to show how all this is achieved by considering the symmetry properties of the Hamiltonian and the way in which these symmetries are reflected in the wave functions. This book is comprised of eight chapters and begins with an overview of the necessary mathematical concepts, including representations and vector spaces and their relevance to quantum mechanics. The uses of symmetry properties and mathematical expression of symmetry operations are also outlined, along with symmetry transformations of the Hamiltonian. The next chapter describes the three uses of group theory, with particular reference to the theory of atomic energy levels and transitions. The following chapters deal with the theory of free atoms and ions; representations of finite groups; the electronic structure and vibrations of molecules; solid state physics; and relativistic quantum mechanics. Nuclear physics is also discussed, with emphasis on the isotopic spin formalism, nuclear forces, and the reactions that arise when the nuclei take part in time-dependent processes. This monograph will be of interest to physicists and mathematicians.

Exploring Aspects of Computational Chemistry

Concepts and Exercises 2 Volumes

Author: Jean-Marie André

Publisher: Presses universitaires de Namur

ISBN: 9782870372494

Category: Science

Page: 350

View: 555


Pris ensemble, les deux volumes offrent une introduction théorique et pratique à la chimie quantique statistique. Ce livre s'adresse à un public spécialisé : étudiants de licence, doctorants, chercheurs...

Trends and Perspectives in Modern Computational Science

Author: George Maroulis,Theodore Simos

Publisher: CRC Press

ISBN: 904741862X

Category: Mathematics

Page: 600

View: 4081


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.

Relativistic Quantum Chemistry

The Fundamental Theory of Molecular Science

Author: Markus Reiher,Alexander Wolf

Publisher: John Wiley & Sons

ISBN: 3527627499

Category: Science

Page: 690

View: 5804


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: Dirac's 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.