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Introduction to Relativistic Quantum Chemistry

Introduction to Relativistic Quantum Chemistry PDF Author: Kenneth G. Dyall
Publisher: Oxford University Press
ISBN: 0190286377
Category : Science
Languages : en
Pages : 544

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Book Description
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.

Introduction to Relativistic Quantum Chemistry

Introduction to Relativistic Quantum Chemistry PDF Author: Kenneth G. Dyall
Publisher: Oxford University Press
ISBN: 0190286377
Category : Science
Languages : en
Pages : 544

View

Book Description
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.

Computational Chemistry Methods

Computational Chemistry Methods PDF Author: Ponnadurai Ramasami
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110631628
Category : Science
Languages : en
Pages : 194

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Book Description
This book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compounds. Further topics are the use of computational methods in the modeling of spectroscopic data or to study reaction mechanisms.

Chemistry of the Climate System

Chemistry of the Climate System PDF Author: Detlev Möller
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 311038230X
Category : Science
Languages : en
Pages : 806

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Book Description
Climate change is a major challenge facing the modern world. The chemistry of air and it's influence on the climate system forms the main focus of this monograph. The book presents a problem-based approach to presenting global atmospheric processes, evaluating the effects of changing air composition as well as possibilities for interference within these processes and indicates ways for solving the problem of climate change through chemistry. The new edition includes innovations and latest research results.

Carbohydrate Chemistry

Carbohydrate Chemistry PDF Author: Ana Arda
Publisher: Royal Society of Chemistry
ISBN: 1849734399
Category : Reference
Languages : en
Pages : 461

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Book Description
A review of coverage relevant to the chemistry of monosaccharides and oligosaccharides in a given year.

Practical Aspects of Computational Chemistry I

Practical Aspects of Computational Chemistry I PDF Author: Jerzy Leszczynski
Publisher: Springer Science & Business Media
ISBN: 9400709188
Category : Science
Languages : en
Pages : 687

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Book Description
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.

Theoretical Chemistry and Physics of Heavy and Superheavy Elements

Theoretical Chemistry and Physics of Heavy and Superheavy Elements PDF Author: U. Kaldor
Publisher: Springer Science & Business Media
ISBN: 9401701059
Category : Science
Languages : en
Pages : 565

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Book Description
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.

Advances in Protein Chemistry

Advances in Protein Chemistry PDF Author:
Publisher: Academic Press
ISBN: 0080582079
Category : Science
Languages : en
Pages : 362

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Book Description
Advances in Protein Chemistry

Exploring Opportunities in Green Chemistry and Engineering Education

Exploring Opportunities in Green Chemistry and Engineering Education PDF Author: National Research Council
Publisher: National Academies Press
ISBN: 0309103525
Category : Education
Languages : en
Pages : 56

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Book Description
Going green is a hot topic in both chemistry and chemical engineering. Green chemistry is the design of chemical products and processes that reduce or eliminate the use and generation of hazardous substances. Green engineering is the development and commercialization of economically feasible industrial processes that reduce the risk to human health and the environment. This book summarizes a workshop convened by the National Research Council to explore the widespread implementation of green chemistry and chemical engineering concepts into undergraduate and graduate education and how to integrate these concepts into the established and developing curricula. Speakers highlighted the most effective educational practices to date and discussed the most promising educational materials and software tools in green chemistry and engineering. The goal of the workshop was to inform the Chemical Sciences Roundtable, which provides a science-oriented, apolitical forum for leaders in the chemical sciences to discuss chemically related issues affecting government, industry, and universities.

Innovative Methods of Teaching and Learning Chemistry in Higher Education

Innovative Methods of Teaching and Learning Chemistry in Higher Education PDF Author: Ingo Eilks
Publisher: Royal Society of Chemistry
ISBN: 1782625135
Category : Education
Languages : en
Pages :

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Book Description
Two recent initiatives from the EU, namely the Bologna Process and the Lisbon Agenda are likely to have a major influence on European Higher Education. It seems unlikely that traditional teaching approaches, which supported the elitist system of the past, will promote the mobility, widened participation and culture of 'life-long learning' that will provide the foundations for a future knowledge-based economy. There is therefore a clear need to seek new approaches to support the changes which will inevitably occur. The European Chemistry Thematic Network (ECTN) is a network of some 160 university chemistry departments from throughout the EU as well as a number of National Chemical Societies (including the RSC) which provides a discussion forum for all aspects of higher education in chemistry. This handbook is a result of one of their working groups, who identified and collated good practice with respect to innovative methods in Higher Level Chemistry Education. It provides a comprehensive overview of innovations in university chemistry teaching from a broad European perspective. The generation of this book through a European Network, with major national chemical societies and a large number of chemistry departments as members make the book unique. The wide variety of scholars who have contributed to the book, make it interesting and invaluable reading for both new and experienced chemistry lecturers throughout the EU and beyond. The book is aimed at chemistry education at universities and other higher level institutions and at all academic staff and anyone interested in the teaching of chemistry at the tertiary level. Although newly appointed teaching staff are a clear target for the book, the innovative aspects of the topics covered are likely to prove interesting to all committed chemistry lecturers.

Fundamentals of Porphyrin Chemistry

Fundamentals of Porphyrin Chemistry PDF Author: Penelope J. Brothers
Publisher: John Wiley & Sons
ISBN: 1119129311
Category : Science
Languages : en
Pages : 880

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Book Description
FUNDAMENTALS OF PORPHYRIN CHEMISTRY An indispensable and concise overview of the chemistry of porphyrins and related molecules In Fundamentals of Porphyrin Chemistry: A 21st Century Approach, a team of distinguished researchers delivers a compact and accessible introduction to the broad field of porphyrin chemistry. It discusses the basics of porphyrin synthesis and structure, as well as that of related molecules, and the current and future roles that porphyrins play in chemical transformations, materials design and synthesis, energy capture and transduction, human health, and the environment. This edited volume is a self-contained tutorial on concepts of critical importance to porphyrin chemistry and serves as the foundation for discussions about the applications of porphyrin-related compounds found in the second volume. This book contains: A thorough introduction to porphyrins, including their structure, nomenclature, naturally occurring porphyrins, synthetic porphyrins, and common families of porphyrin-related compounds Comprehensive explorations of chemical porphyrin synthesis, including how to synthesize porphyrins from simple, symmetric, and advanced ABCD-substituted porphyrins Practical discussions of the physical characteristics of porphyrins, including their structural features, electronic structure, spectroscopy, magnetism, electrochemistry, and electron transfer processes Perfect for experienced academic researchers in the field of porphyrin chemistry seeking a quick reference, Fundamentals of Porphyrin Chemistry: A 21st Century Approach is also an indispensable resource for researchers new to the field who need an overview directing them to literature in more focused areas.