Download or read book Group Theoretical Techniques in Quantum Chemistry written by Colin David Hunter Chisholm and published by . This book was released on 1976 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computational Quantum Chemistry II The Group Theory Calculator written by Charles M. Quinn and published by Elsevier. This book was released on 2010-07-26 with total page 198 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern Computational Quantum Chemistry is indispensable for research in the chemical sciences. Computational Quantum Chemistry II - The Group Theory Calculator describes the group theory that the authors have developed in the past twenty-five years and illustrates how this approach, known as the 'Spherical Shell' method, can be applied to solve a variety of problems that benefit from a group theory analysis. To complement the theory, the book is supplied with a CD-ROM (Windows TM application), on which interactive files, based on EXCEL spreadsheet technology controlled by Visual Basic code, can be used to perform straightforwardly group-theory analyses for direct application to the simplification of physical problems in Chemistry, Physics and even Engineering Science.The Group Theory Calculator Web page is located at http://www.chemistry.nuim.ie/gt_calculator.htm. The primary purpose of this Web page is to identify and resolve any problems encountered while using the MS EXCEL files on the CD-ROM (included with the book). The Web page is maintained by Charles M. Quinn and allows readers to gain updates and news relating to this publication. * A comprehensive description of the authors' revolutionary group theory and structural chemistry methodology* A unique reference/ teaching work together with a CD-ROM filled with powerful interactive files that can be applied to solve group theory problems* Valuable companion for instructors, designers and students* Contains powerful calculators that are simple to use and do not require detailed knowledge for their application
Download or read book Chemical Group Theory written by Danail Bonchev and published by Taylor & Francis. This book was released on 1995 with total page 268 pages. Available in PDF, EPUB and Kindle. Book excerpt: First Published in 2004. Routledge is an imprint of Taylor & Francis, an informa company.
Download or read book Group Theoretical Techniques in Quantum Chemistry written by Colin David Hunter Chisholm and published by . This book was released on 1976 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Unitary Group in Quantum Chemistry written by Frederick Albert Matsen and published by Elsevier Publishing Company. This book was released on 1986 with total page 416 pages. Available in PDF, EPUB and Kindle. Book excerpt: A major concern of quantum chemistry is the prediction of properties of atoms and molecules. These predictions can be based on the solutions to certain theoretical equations. The solutions to equations for molecular systems are usually not exact. Approximate solutions therefore have to be obtained by the application of sophisticated mathematical techniques. The application of symmetry theory is essential in this process. Unitary groups arise from the application of this symmetry theory. This book concerns the use of the unitary group in such quantum chemistry calculations. The subject will be of interest to physicists and those chemists who have a strong mathematical leaning and who are developing methods for calculating molecular properties by quantum mechanical methods.
Download or read book Group Theory Applied to Chemistry written by Arnout Jozef Ceulemans and published by Springer Nature. This book was released on with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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.
Download or read book Quantum Chemistry written by John P. Lowe and published by Elsevier. This book was released on 2011-08-30 with total page 726 pages. Available in PDF, EPUB and Kindle. Book excerpt: Lowe's new edition assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry. It can serve as a primary text in quantum chemistry courses, and enables students and researchers to comprehend the current literature. This third edition has been thoroughly updated and includes numerous new exercises to facilitate self-study and solutions to selected exercises. Assumes little initial mathematical or physical sophistication, developing insights and abilities in the context of actual problems Provides thorough treatment of the simple systems basic to this subject Emphasizes UNDERSTANDING of the techniques and results of modern quantum chemistry Treats MO theory from simple Huckel through ab intio methods in current use Develops perturbation theory through the topics of orbital interaction as well as spectroscopic selection rules Presents group theory in a context of MO applications Includes qualitative MO theory of molecular structure, Walsh rules, Woodward-Hoffmann rules, frontier orbitals, and organic reactions Develops MO theory of periodic systems, with applications to organic polymers.
Download or read book The Symmetric Group in Quantum Chemistry written by R. Pauncz and published by CRC Press. This book was released on 2018-05-04 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the first book to provide comprehensive treatment of the use of the symmetric group in quantum chemical structures of atoms, molecules, and solids. It begins with the conventional Slater determinant approach and proceeds to the basics of the symmetric group and the construction of spin eigenfunctions. The heart of the book is in the chapter dealing with spin-free quantum chemistry showing the great interpretation value of this method. The last three chapters include the unitary group approach, the symmetric group approach, and the spin-coupled valence bond method. An extensive bibliography concludes the book.
Download or read book Group Theory in Chemistry and Spectroscopy written by Boris S. Tsukerblat and published by Courier Corporation. This book was released on 2006-08-18 with total page 465 pages. Available in PDF, EPUB and Kindle. Book excerpt: This handbook on group theory is geared toward chemists and experimental physicists who use spectroscopy and require knowledge of the electronic structures of the materials they investigate. Accessible to undergraduate students, it takes an elementary approach to many of the key concepts. Rather than the deductive method common to books on mathematics and theoretical physics, the present volume introduces fundamental concepts with simple examples, relating them to specific chemical and physical problems. The text is centered on detailed analysis of examples. Since neither chemists nor spectroscopists require theorem proofs, very few appear here. Instead, the focus remains on the principal conclusions, their meaning, and their use. In keeping with the text's practical bias, the main results of group theory are presented in all sections as procedures, making possible their systematic and step-by-step-application. Each chapter contains problems that develop practical skill and provide a valuable supplement to the text.
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.
Download or read book Advances in Quantum Chemistry written by and published by Academic Press. This book was released on 1992-10-13 with total page 297 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry
Download or read book Quantum Chemical Methods in Main Group Chemistry written by Thomas M. Klapötke and published by John Wiley & Sons. This book was released on 1998-11-03 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum Chemical Methods In Main-Group Chemistry Thomas M. Klapötke Axel Schulz University of Munich, Germany With an invited chapter by Richard D. Harcourt University of Melbourne, Australia Computational quantum chemistry has emerged in recent years as a key tool for the elucidation of molecular structure and molecular properties. However, it is still sometimes regarded as a highly theoretical subject of limited practical value. In this book the authors emphasize the strong link between quantum chemical calculations and experiment. The book is a fascinating blend of theory and experiment, and deals with topical and interesting molecules, using state-of-the-art techniques and accompanied by full explanations. In Part 1 of Quantum Chemical Methods in Main-Group Chemistry, modern quantum mechanical procedures are described in a concise and systematic manner. Sufficient theory is provided to enable the reader to come to terms with the primary features of the methodology. In Part II, numerous applications of these procedures are described. These applications provide extensive consideration of highly topical and interesting modern chemistry, and also illustrate aspects of the methodology. Part III, which is new in the English edition, is written by Professor Richard D. Harcourt. To provide a fully balanced approach to the subject, this part provides valence bond descriptions, and considerable attention is given to the use of Pauling three-electron bonds and increased valence structures. Relevant valence-bond concepts are reviewed briefly in the first chapters of Part III. Quantum Mechanical Methods in Main-Group Chemistry provides an invaluable link between computational quantum chemical techniques and practical, modern chemistry. As such, it is an important resource for both the advanced undergraduate and postgraduate student, and also for the more experienced researcher.
Download or read book Principles of Quantum Chemistry written by David V. George and published by Elsevier. This book was released on 2013-10-22 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems. This book describes chemical bonding and its two specific problems — bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum chemistry; symmetry in chemistry; and molecular-orbital theory are also covered. This publication is recommended for students taking undergraduate and graduate courses in quantum chemistry.
Download or read book Introduction to Group Theory with Applications written by Gerald Burns and published by Academic Press. This book was released on 2014-05-10 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to Group Theory with Applications covers the basic principles, concepts, mathematical proofs, and applications of group theory. This book is divided into 13 chapters and begins with discussions of the elementary topics related to the subject, including symmetry operations and group concepts. The succeeding chapters deal with the properties of matrix representations of finite groups, the vibrations of molecular and crystals, vibrational wave function, selection rules, and molecular approximations. These topics are followed by reviews of the basic of quantum mechanics, crystal field theory, atomic physics, hybrid functions, and molecular orbital theory. The last chapters describe the symmetry of crystal lattices, the band theory of solids, and the full rotation group. This book will be of value to undergraduate mathematics and physics students.
Download or read book Lecture Notes in Quantum Chemistry written by Björn O. Roos and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 417 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Quantum Chemistry" is the course material of a European Summer School in Quantum Chemistry, organized by Bj|rn O. Roos. It consists of lectures by outstanding scientists who participate in the education of students and young scientists. The book has a wider appeal as additional reading for University courses. Contents: P.-A. Malmquist: Mathematical Tools in Quantum Chemistry J. Olsen: The Method of Second Quantization P.R. Taylor: Molecular Symmetry and Quantum Chemistry B.O. Roos: The Multiconfigurational (MC) Self-Consistent Field (SCF) Theory P.E.M. Siegbahn: The Configuration Interaction Method T. Helgaker: Optimization of Minima and Saddle Points P.R. Taylor: Accurate Calculations and Calibration U. Wahlgren: Effective Core Potential Method
Download or read book Quantum Chemistry written by John P. Lowe and published by Elsevier. This book was released on 2012-12-02 with total page 732 pages. Available in PDF, EPUB and Kindle. Book excerpt: Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom, many-electron atoms, and principles of quantum mechanics. It then provides thorough treatments of variation and perturbation methods, group theory, ab initio theory, Huckel and extended Huckel methods, qualitative MO theory, and MO theory of periodic systems. Chapters are completed with exercises to facilitate self-study. Solutions to selected exercises are included. Assumes little mathematical or physical sophistication Emphasizes understanding of the techniques and results of quantum chemistry Includes improved coverage of time-dependent phenomena, term symbols, and molecular rotation and vibration Provides a new chapter on molecular orbital theory of periodic systems Features new exercise sets with solutions Includes a helpful new appendix that compiles angular momentum rules from operator algebra
