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Author : John Clarke Slater
Publisher :
ISBN 13 :
Total Pages : 464 pages
Book Rating : 4.F/5 ( download)
Download or read book Quantum Theory of Atomic Structure written by John Clarke Slater and published by . This book was released on 1960 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Chérif F. Matta
Publisher : John Wiley & Sons
ISBN 13 : 3527307486
Total Pages : 567 pages
Book Rating : 4.5/5 (273 download)
Download or read book The Quantum Theory of Atoms in Molecules written by Chérif F. Matta and published by John Wiley & Sons. This book was released on 2007-04-09 with total page 567 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design. The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.
Author : John Clarke Slater
Publisher : McGraw-Hill Companies
ISBN 13 :
Total Pages : 616 pages
Book Rating : 4.:/5 ( download)
Download or read book Quantum Theory of Molecules and Solids: The self-consistent field for molecules and solids written by John Clarke Slater and published by McGraw-Hill Companies. This book was released on 1963 with total page 616 pages. Available in PDF, EPUB and Kindle. Book excerpt: V. 1. Electronic structure of molecules.--v. 2. Symmetry and energy bands in crystals.--v. 3. Insulators, semiconductors, and metals.--v. 4. The self-consistent field for molecules and solids.
Author : Jorge Kohanoff
Publisher : Cambridge University Press
ISBN 13 : 1139453483
Total Pages : 372 pages
Book Rating : 4.1/5 (394 download)
Download or read book Electronic Structure Calculations for Solids and Molecules written by Jorge Kohanoff and published by Cambridge University Press. This book was released on 2006-06-29 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.
Author : Ian P Grant
Publisher : Springer Science & Business Media
ISBN 13 : 0387350691
Total Pages : 813 pages
Book Rating : 4.3/5 (873 download)
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 813 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.
Author : Richard F. W. Bader
Publisher : Oxford University Press on Demand
ISBN 13 : 9780198558651
Total Pages : 438 pages
Book Rating : 4.5/5 (586 download)
Download or read book Atoms in Molecules written by Richard F. W. Bader and published by Oxford University Press on Demand. This book was released on 1994 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: The molecular structure hypothesis - that a molecule is a collection of atoms linked by a network of bonds - was forged in the crucible of nineteenth century experimental chemistry and has continued to serve as the principal means of ordering and classifying the observations of chemistry. There is a difficulty with the hypothesis, however, in that it is not related directly to the physics which governs the motions of the nuclei and electrons that make up the atoms and the bonds. It isthe purpose of this important book - now available in paperback for the first time - to show that a theory can be developed to underpin the molecular structure hypothesis - that the atoms in a molecule are real, with properties predicted and defined by the laws of quantum mechanics can be incorporated into the resulting theory - a theory of atoms in molecules. The book is aimed at those scientists responsible for performing the experiments and collecting the observations on the properties ofmatter at the atomic level, in the belief that the transformation of qualitative concepts into a qualitative theory will serve to deepen our understanding of chemistry.
Author : Attila Szabo
Publisher : Courier Corporation
ISBN 13 : 0486134598
Total Pages : 484 pages
Book Rating : 4.4/5 (861 download)
Download or read book Modern Quantum Chemistry written by Attila Szabo and published by Courier Corporation. This book was released on 2012-06-08 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Author : Walter A. Harrison
Publisher : Courier Corporation
ISBN 13 : 0486141780
Total Pages : 610 pages
Book Rating : 4.4/5 (861 download)
Download or read book Electronic Structure and the Properties of Solids written by Walter A. Harrison and published by Courier Corporation. This book was released on 2012-03-08 with total page 610 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text offers basic understanding of the electronic structure of covalent and ionic solids, simple metals, transition metals and their compounds; also explains how to calculate dielectric, conducting, bonding properties.
Author : Michael Springborg
Publisher : Wiley
ISBN 13 : 9780471979760
Total Pages : 0 pages
Book Rating : 4.9/5 (797 download)
Download or read book Methods of Electronic-Structure Calculations written by Michael Springborg and published by Wiley. This book was released on 2000-07-26 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic-structure calculations of the properties of specific materials have become increasingly important over the last 30 years. Although several books on the subject have been published, it is rare to find one that covers in detail both the traditional quantum chemistry and the solid-state physics methods of electronic-structure calculations. This title bridges that gap, focusing equally on both types of method, including density-functional and Hartree-Fock-based approaches. The book is aimed at final-year undergraduate and postgraduate students of both chemistry and of physics. It describes in detail the fundamentals behind the various methods that are used in calculating electronic properties of materials, and that to some extent are commercially available. It should also be of interest to professional scientists working in related theoretical or experimental fields.
Author : Roman F. Nalewajski
Publisher : Springer Science & Business Media
ISBN 13 : 3642201792
Total Pages : 727 pages
Book Rating : 4.6/5 (422 download)
Download or read book Perspectives in Electronic Structure Theory written by Roman F. Nalewajski and published by Springer Science & Business Media. This book was released on 2012-03-26 with total page 727 pages. Available in PDF, EPUB and Kindle. Book excerpt: The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.
Author : Robert A. Evarestov
Publisher : Springer Science & Business Media
ISBN 13 : 3540487484
Total Pages : 559 pages
Book Rating : 4.5/5 (44 download)
Download or read book Quantum Chemistry of Solids written by Robert A. Evarestov and published by Springer Science & Business Media. This book was released on 2007-08-16 with total page 559 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties.
Author : Michael Tinkham
Publisher : Courier Corporation
ISBN 13 : 0486131661
Total Pages : 354 pages
Book Rating : 4.4/5 (861 download)
Download or read book Group Theory and Quantum Mechanics written by Michael Tinkham and published by Courier Corporation. This book was released on 2012-04-20 with total page 354 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level text develops the aspects of group theory most relevant to physics and chemistry (such as the theory of representations) and illustrates their applications to quantum mechanics. The first five chapters focus chiefly on the introduction of methods, illustrated by physical examples, and the final three chapters offer a systematic treatment of the quantum theory of atoms, molecules, and solids. The formal theory of finite groups and their representation is developed in Chapters 1 through 4 and illustrated by examples from the crystallographic point groups basic to solid-state and molecular theory. Chapter 5 is devoted to the theory of systems with full rotational symmetry, Chapter 6 to the systematic presentation of atomic structure, and Chapter 7 to molecular quantum mechanics. Chapter 8, which deals with solid-state physics, treats electronic energy band theory and magnetic crystal symmetry. A compact and worthwhile compilation of the scattered material on standard methods, this volume presumes a basic understanding of quantum theory.
Author : Robert G. Parr
Publisher : Oxford University Press
ISBN 13 : 0195357736
Total Pages : 344 pages
Book Rating : 4.1/5 (953 download)
Download or read book Density-Functional Theory of Atoms and Molecules written by Robert G. Parr and published by Oxford University Press. This book was released on 1994-05-26 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.
Author : Thomas Wolfram
Publisher : Cambridge University Press
ISBN 13 : 1107028523
Total Pages : 485 pages
Book Rating : 4.1/5 (7 download)
Download or read book Applications of Group Theory to Atoms, Molecules, and Solids written by Thomas Wolfram and published by Cambridge University Press. This book was released on 2014-01-09 with total page 485 pages. Available in PDF, EPUB and Kindle. Book excerpt: An applications-oriented approach gives graduate students and researchers in the physical sciences the tools needed to analyze any physical system.
Author : Jochen Autschbach
Publisher : Oxford University Press, USA
ISBN 13 : 0190920807
Total Pages : 756 pages
Book Rating : 4.1/5 (99 download)
Download or read book Quantum Theory for Chemical Applications written by Jochen Autschbach and published by Oxford University Press, USA. This book was released on 2020-09-17 with total page 756 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Quantum Theory for Chemical Applications (QTCA) Quantum theory, or more specifically, quantum mechanics is endlessly fascinating, curious & strange, and often considered to be difficult to learn. It is true that quantum mechanics is a mathematical theory. Its scope, its predictions, the wisdom we gain from its results, all these become fully clear only in the context of the relevant equations and calculations. But the study of quantum mechanics is definitely worth the effort, and - as I like to tell my students- it is not rocket science"--
Author : Cleanthes A. Nicolaides
Publisher : Springer Science & Business Media
ISBN 13 : 940099902X
Total Pages : 572 pages
Book Rating : 4.4/5 (9 download)
Download or read book Excited States in Quantum Chemistry written by Cleanthes A. Nicolaides and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt: It is undoubtedly true that much of the progress in the quant~m theory of matter is due to the remarkable success of the independent particle model (IPM)--especially in describing ground states. However, the accurate experimental results of the last 10 years or so, on a variety of spectroscopic phenomena and chemical processes which involve the Excited State, and the related failure of the IPM to reproduce accurately--in many cases, even qualitatively--the observed data, have sent to theorists a clear message: There is need to create and/or apply general and useful approaches to the many-electron problem of the excited state which go beyond the IPM, treat electron correlation and relativity and explain or predict all relevant physical or chemical information with consistent accuracy. This book contains articles devoted mainly to some of the most important new developments in Quantum Chemistry concerning the theoretical foundations and the computational implementation of many-body approaches to the quantitative and detailed under standing of the electronic excited states of atoms, molecules and solids. Furthermore, it contains experimental and pheno menological articles on Photoelectron and Auger spectroscopy, Lifetime measurements and Organic Photochemistry. In combination or individually, these articles constitute a good description of some current theoretical and experimental work on the electronic structure and spectroscopy of atoms, molecules, polymers, surfaces, metal oxides and amorphous solids.
Author : Peter R. Surjan
Publisher : Springer Science & Business Media
ISBN 13 : 3642747558
Total Pages : 197 pages
Book Rating : 4.6/5 (427 download)
Download or read book Second Quantized Approach to Quantum Chemistry written by Peter R. Surjan and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 197 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to give a simple, short, and elementary introduction to the second quantized formalism as applied to a many-electron system. It is intended for those, mainly chemists, who are familiar with traditional quantum chemistry but have not yet become acquainted with second quantization. The treatment is, in part, based on a series of seminars held by the author on the subject. It has been realized that many quantum chemists either interested in theory or in applications, being educated as chemi~ts and not as physicists, have never devoted themselves to taking a course on the second quantized approach. Most available textbooks on this topic are not very easy to follow for those who are not trained in theory, or they are not detailed enough to offer a comprehensive treatment. At the same time there are several papers in quantum chemical literature which take advantage of using second quantization, and it would be worthwhile if those papers were accessible for a wider reading public. For this reason, it is intended in this survey to review the basic formalism of second quantization, and to treat some selected chapters of quantum chemistry in this language. Most derivations will be carried out in a detailed manner, so the reader need not accept gaps to understand the result.
