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Author : Gordon A. Gallup
Publisher : Cambridge University Press
ISBN 13 : 0521803926
Total Pages : 258 pages
Book Rating : 4.5/5 (218 download)
Download or read book Valence Bond Methods written by Gordon A. Gallup and published by Cambridge University Press. This book was released on 2002-07-11 with total page 258 pages. Available in PDF, EPUB and Kindle. Book excerpt: Publisher Description
Author : Sason S. Shaik
Publisher : John Wiley & Sons
ISBN 13 : 0470192585
Total Pages : 332 pages
Book Rating : 4.4/5 (71 download)
Download or read book A Chemist's Guide to Valence Bond Theory written by Sason S. Shaik and published by John Wiley & Sons. This book was released on 2007-12-10 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: This reference on current VB theory and applications presents a practical system that can be applied to a variety of chemical problems in a uniform manner. After explaining basic VB theory, it discusses VB applications to bonding problems, aromaticity and antiaromaticity, the dioxygen molecule, polyradicals, excited states, organic reactions, inorganic/organometallic reactions, photochemical reactions, and catalytic reactions. With a guide for performing VB calculations, exercises and answers, and numerous solved problems, this is the premier reference for practitioners and upper-level students.
Author : Fernanda Duarte
Publisher : John Wiley & Sons
ISBN 13 : 1119245451
Total Pages : 264 pages
Book Rating : 4.1/5 (192 download)
Download or read book Theory and Applications of the Empirical Valence Bond Approach written by Fernanda Duarte and published by John Wiley & Sons. This book was released on 2017-02-10 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive overview of current empirical valence bond (EVB) theory and applications, one of the most powerful tools for studying chemical processes in the condensed phase and in enzymes. Discusses the application of EVB models to a broad range of molecular systems of chemical and biological interest, including reaction dynamics, design of artificial catalysts, and the study of complex biological problems Edited by a rising star in the field of computational enzymology Foreword by Nobel laureate Arieh Warshel, who first developed the EVB approach
Author : Ralph H. Petrucci
Publisher : Prentice Hall
ISBN 13 : 9780137032129
Total Pages : 10 pages
Book Rating : 4.0/5 (321 download)
Download or read book General Chemistry written by Ralph H. Petrucci and published by Prentice Hall. This book was released on 2010-05 with total page 10 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Ian David Brown
Publisher : Oxford University Press on Demand
ISBN 13 : 0198508700
Total Pages : 289 pages
Book Rating : 4.1/5 (985 download)
Download or read book The Chemical Bond in Inorganic Chemistry written by Ian David Brown and published by Oxford University Press on Demand. This book was released on 2002 with total page 289 pages. Available in PDF, EPUB and Kindle. Book excerpt: The bond valence model is a recently developed model of the chemical bond in inorganic chemistry that complements the bond model widely used in organic chemistry. It is simple, quantitative, intuitive, and predictive - no more than a pocket calculator is needed to calculate it. This book focuses on the theory that underlies the model, and shows how it has been used in physics, materials science, chemistry, mineralogy, soil science, and molecular biology.
Author : David Cooper
Publisher : Elsevier
ISBN 13 : 0080543499
Total Pages : 837 pages
Book Rating : 4.0/5 (85 download)
Download or read book Valence Bond Theory written by David Cooper and published by Elsevier. This book was released on 2002-06-05 with total page 837 pages. Available in PDF, EPUB and Kindle. Book excerpt: Valence bond (VB) theory, which builds the descriptions of molecules from those of its constituent parts, provided the first successful quantum mechanical treatments of chemical bonding. Its language and concepts permeate much of chemistry, at all levels. Various modern formulations of VB theory represent serious tools for quantum chemical studies of molecular electronic structure and reactivity. In physics, there is much VB-based work (particularly in semi-empirical form) on larger systems. Importance of TopicThe last decade has seen significant advances in methodology and a vast increase in the range of applications, with many new researchers entering the field.Why This TitleValence Bond Theory succeeds in presenting a comprehensive selection of contributions from leading valence bond (VB) theory researchers throughout the world. It focuses on the vast increase in the range of applications of methodology based on VB theory during the last decade and especially emphasizes recent advances.
Author : Paul L. A. Popelier
Publisher : World Scientific
ISBN 13 : 1848167253
Total Pages : 375 pages
Book Rating : 4.8/5 (481 download)
Download or read book Solving the Schrodinger Equation written by Paul L. A. Popelier and published by World Scientific. This book was released on 2011 with total page 375 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Schrodinger equation is the master equation of quantum chemistry. The founders of quantum mechanics realised how this equation underpins essentially the whole of chemistry. However, they recognised that its exact application was much too complicated to be solvable at the time. More than two generations of researchers were left to work out how to achieve this ambitious goal for molecular systems of ever-increasing size. This book focuses on non-mainstream methods to solve the molecular electronic Schrodinger equation. Each method is based on a set of core ideas and this volume aims to explain these ideas clearly so that they become more accessible. By bringing together these non-standard methods, the book intends to inspire graduate students, postdoctoral researchers and academics to think of novel approaches. Is there a method out there that we have not thought of yet? Can we design a new method that combines the best of all worlds?
Author : Henry F. Schaefer
Publisher : Springer Science & Business Media
ISBN 13 : 1475708874
Total Pages : 476 pages
Book Rating : 4.4/5 (757 download)
Download or read book Methods of Electronic Structure Theory written by Henry F. Schaefer and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 476 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.
Author : E. Cartmell
Publisher : Butterworth-Heinemann
ISBN 13 : 1483140601
Total Pages : 352 pages
Book Rating : 4.4/5 (831 download)
Download or read book Valency and Molecular Structure written by E. Cartmell and published by Butterworth-Heinemann. This book was released on 2013-10-22 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt: Valency and Molecular Structure, Fourth Edition provides a comprehensive historical background and experimental foundations of theories and methods relating to valency and molecular structures. In this edition, the chapter on Bohr theory has been removed while some sections, such as structures of crystalline solids, have been expanded. Details of structures have also been revised and extended using the best available values for bond lengths and bond angles. Recent developments are mostly noted in the chapter on complex compounds, while a new chapter has been added to serve as an introduction to the spectroscopy of complex compounds. Other topics include the experimental foundation of the quantum theory; molecular-orbital method; ionic, hydrogen, and metallic bonds; structures of some simple inorganic compounds; and electronic spectra of transition-metal complexes. This publication is a useful reference for undergraduate students majoring in chemistry and other affiliated science subjects.
Author : Sergey Krivovichev
Publisher : Elsevier
ISBN 13 : 9780080467917
Total Pages : 504 pages
Book Rating : 4.4/5 (679 download)
Download or read book Structural Chemistry of Inorganic Actinide Compounds written by Sergey Krivovichev and published by Elsevier. This book was released on 2006-12-08 with total page 504 pages. Available in PDF, EPUB and Kindle. Book excerpt: Structural Chemistry of Inorganic Actinide Compounds is a collection of 13 reviews on structural and coordination chemistry of actinide compounds. Within the last decade, these compounds have attracted considerable attention because of their importance for radioactive waste management, catalysis, ion-exchange and absorption applications, etc. Synthetic and natural actinide compounds are also of great environmental concern as they form as a result of alteration of spent nuclear fuel and radioactive waste under Earth surface conditions, during burn-up of nuclear fuel in reactors, represent oxidation products of uranium miles and mine tailings, etc. The actinide compounds are also of considerable interest to material scientists due to the unique electronic properties of actinides that give rise to interesting physical properties controlled by the structural architecture of respective compounds. The book provides both general overview and review of recent developments in the field, including such emergent topics as nanomaterials and nanoparticles and their relevance to the transfer of actinides under environmental conditions. * Covers over 2,000 actinide compounds including materials, minerals and coordination polymers * Summarizes recent achievements in the field * Some chapters reveal (secret) advances made by the Soviet Union during the 'Cold war'
Author : S.M. Blinder
Publisher : Academic Press
ISBN 13 : 0128223111
Total Pages : 436 pages
Book Rating : 4.1/5 (282 download)
Download or read book Introduction to Quantum Mechanics written by S.M. Blinder and published by Academic Press. This book was released on 2020-10-09 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to Quantum Mechanics, 2nd Edition provides an accessible, fully updated introduction to the principles of quantum mechanics. It outlines the fundamental concepts of quantum theory, discusses how these arose from classic experiments in chemistry and physics, and presents the quantum-mechanical foundations of current scientific developments.Beginning with a solid introduction to the key principles underpinning quantum mechanics in Part 1, the book goes on to expand upon these in Part 2, where fundamental concepts such as molecular structure and chemical bonding are discussed. Finally, Part 3 discusses applications of this quantum theory across some newly developing applications, including chapters on Density Functional Theory, Statistical Thermodynamics and Quantum Computing.Drawing on the extensive experience of its expert author, Introduction to Quantum Mechanics, 2nd Edition is a lucid introduction to the principles of quantum mechanics for anyone new to the field, and a useful refresher on fundamental knowledge and latest developments for those varying degrees of background. Presents a fully updated accounting that reflects the most recent developments in Quantum Theory and its applications Includes new chapters on Special Functions, Density Functional Theory, Statistical Thermodynamics and Quantum Computers Presents additional problems and exercises to further support learning
Author : Valerio Magnasco
Publisher : John Wiley & Sons
ISBN 13 : 0470684542
Total Pages : 299 pages
Book Rating : 4.4/5 (76 download)
Download or read book Methods of Molecular Quantum Mechanics written by Valerio Magnasco and published by John Wiley & Sons. This book was released on 2009-10-29 with total page 299 pages. Available in PDF, EPUB and Kindle. Book excerpt: Methods of Molecular Quantum Mechanics This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum mechanics, a necessary preliminary step before using commercial programmes to carry out quantum chemistry calculations. Major features of the book include: Consistent use of the system of atomic units, essential for simplifying all mathematical formulae Introductory use of density matrix techniques for interpreting properties of many-body systems An introduction to valence bond methods with an explanation of the origin of the chemical bond A unified presentation of basic elements of atomic and molecular interactions The book is intended for advanced undergraduate and first-year graduate students in chemical physics, theoretical and quantum chemistry. In addition, it is relevant to students from physics and from engineering sub-disciplines such as chemical engineering and materials sciences.
Author : Kenny B. Lipkowitz
Publisher : Wiley-VCH Verlag GmbH
ISBN 13 : 9781560819158
Total Pages : 414 pages
Book Rating : 4.8/5 (191 download)
Download or read book Reviews in Computational Chemistry written by Kenny B. Lipkowitz and published by Wiley-VCH Verlag GmbH. This book was released on 1995 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume in computational chemistry includes aspects of: theoretical chemistry, physical chemistry, computer graphics in chemistry, molecular structure, and pharmaceutical chemistry.
Author : Valerio Magnasco
Publisher : Elsevier
ISBN 13 : 9780080466804
Total Pages : 748 pages
Book Rating : 4.4/5 (668 download)
Download or read book Elementary Methods of Molecular Quantum Mechanics written by Valerio Magnasco and published by Elsevier. This book was released on 2006-12-20 with total page 748 pages. Available in PDF, EPUB and Kindle. Book excerpt: Elementary Methods of Molecular Quantum Mechanics shows the methods of molecular quantum mechanics for graduate University students of Chemistry and Physics. This readable book teaches in detail the mathematical methods needed to do working applications in molecular quantum mechanics, as a preliminary step before using commercial programmes doing quantum chemistry calculations. This book aims to bridge the gap between the classic Coulson’s Valence, where application of wave mechanical principles to valence theory is presented in a fully non-mathematical way, and McWeeny’s Methods of Molecular Quantum Mechanics, where recent advances in the application of quantum mechanical methods to molecular problems are presented at a research level in a full mathematical way. Many examples and mathematical points are given as problems at the end of each chapter, with a hint for their solution. Solutions are then worked out in detail in the last section of each Chapter. * Uses clear and simplified examples to demonstrate the methods of molecular quantum mechanics * Simplifies all mathematical formulae for the reader * Provides educational training in basic methodology
Author : Gernot Frenking
Publisher : John Wiley & Sons
ISBN 13 : 3527333142
Total Pages : 450 pages
Book Rating : 4.5/5 (273 download)
Download or read book The Chemical Bond written by Gernot Frenking and published by John Wiley & Sons. This book was released on 2014-07-08 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the perfect complement to "Chemical Bonding - Across the Periodic Table" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community. The resulting book is a unique overview of the different approaches used for describing a chemical bond, including molecular-orbital based, valence-bond based, ELF, AIM and density-functional based methods. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemical models and faster computers.
Author : Lucjan Piela
Publisher : Elsevier
ISBN 13 : 0080466761
Total Pages : 1122 pages
Book Rating : 4.0/5 (84 download)
Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2006-11-28 with total page 1122 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Author : R. Pauncz
Publisher : CRC Press
ISBN 13 : 1351085670
Total Pages : 343 pages
Book Rating : 4.3/5 (51 download)
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.
