A Chemist's Guide to Valence Bond Theory

A Chemist's Guide to Valence Bond Theory PDF

Author: Sason S. Shaik

Publisher: John Wiley & Sons

Published: 2007-12-04

Total Pages: 332

ISBN-13: 0470037350

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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.

Valence Bond Theory

Valence Bond Theory PDF

Author: David Cooper

Publisher: Elsevier

Published: 2002-06-05

Total Pages: 837

ISBN-13: 0080543499

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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.

Theory and Applications of the Empirical Valence Bond Approach

Theory and Applications of the Empirical Valence Bond Approach PDF

Author: Fernanda Duarte

Publisher: John Wiley & Sons

Published: 2017-02-10

Total Pages: 319

ISBN-13: 1119245451

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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

The Chemical Bond in Inorganic Chemistry

The Chemical Bond in Inorganic Chemistry PDF

Author: Ian David Brown

Publisher:

Published: 2002

Total Pages: 289

ISBN-13: 0198508700

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This book describes the bond valence model, a description of acid-base bonding which is becoming increasingly popular particularly in fields such as materials science and mineralogy where solid state inorganic chemistry is important. Recent improvements in crystal structure determination have allowed the model to become more quantitative. Unlike other models of inorganic chemical bonding, the bond valence model is simple, intuitive, and predictive, and can be used for analysing crystal structures and the conceptual modelling of local as well as extended structures. This is the first book to explore in depth the theoretical basis of the model and to show how it can be applied to synthetic and solution chemistry. It emphasizes the separate roles of the constraints of chemistry and of three-dimensional space by analysing the chemistry of solids. Many applications of the model in physics, materials science, chemistry, mineralogy, soil science, surface science, and molecular biology are reviewed. The final chapter describes how the bond valence model relates to and represents a simplification of other models of inorganic chemical bonding.

Structure and Bonding

Structure and Bonding PDF

Author: Jack Barrett

Publisher: Royal Society of Chemistry

Published: 2001

Total Pages: 196

ISBN-13: 9780854046478

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Structure and Bonding covers introductory atomic and molecular theory as given in first and second year undergraduate courses at university level. This book explains in non-mathematical terms where possible, the factors that govern covalent bond formation, the lengths and strengths of bonds and molecular shapes. Throughout the book, theoretical concepts and experimental evidence are integrated. An introductory chapter summarizes the principles on which the Periodic Table is established, and describes the periodicity of various atomic properties which are relevant to chemical bonding. Symmetry and group theory are introduced to serve as the basis of all molecular orbital treatments of molecules. This basis is then applied to a variety of covalent molecules with discussions of bond lengths and angles and hence molecular shapes. Extensive comparisons of valence bond theory and VSEPR theory with molecular orbital theory are included. Metallic bonding is related to electrical conduction and semi-conduction. The energetics of ionic bond formation and the transition from ionic to covalent bonding is also covered. Ideal for the needs of undergraduate chemistry students, Tutorial Chemistry Texts is a major series consisting of short, single topic or modular texts concentrating on the fundamental areas of chemistry taught in undergraduate science courses. Each book provides a concise account of the basic principles underlying a given subject, embodying an independent-learning philosophy and including worked examples.

Solving the Schrodinger Equation

Solving the Schrodinger Equation PDF

Author: Paul L. A. Popelier

Publisher: World Scientific

Published: 2011

Total Pages: 375

ISBN-13: 1848167253

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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?

Reviews in Computational Chemistry

Reviews in Computational Chemistry PDF

Author: Kenny B. Lipkowitz

Publisher: Wiley-VCH Verlag GmbH

Published: 1995

Total Pages: 414

ISBN-13: 9781560819158

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This volume in computational chemistry includes aspects of: theoretical chemistry, physical chemistry, computer graphics in chemistry, molecular structure, and pharmaceutical chemistry.

Molecules and the Chemical Bond

Molecules and the Chemical Bond PDF

Author: Henry A. Bent

Publisher: Trafford Publishing

Published: 2013-09-30

Total Pages: 303

ISBN-13: 1490714073

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MOLECULES and the Chemical Bond is about understanding Schrdingers equation, for chemical systems. In his famous Lectures on Physics, Richard Feynman quotes Paul Dirac on what it means to understand an equation. I understand what an equation means, said Dirac, if I have a way of figuring out the characteristics of its solutions without actually solving it. That hits the nail on the head! Its precisely what Conceptual Valence Bond Theory does for Schrdingers equation. A physical understanding of an equation, adds Feynman, is a completely unmathematical, imprecise, and inexact thing, but absolutely necessary for a physicist. It unfolds in MCB in two stages, described by Newton as a stage of Analysis (a union of observations and inductions) and a stage of Synthesis (use of inductions, accepted as first principles, to explain observations). The books chief vehicle for creating an intuitive understanding of solutions of Schrdingers equation is the worlds largest and to the authors knowledge, virtually only library of line drawings of exclusive orbital models of chemical species electron density profiles. By focussing attention on fundamental physical principles and by avoiding use of atomic orbitals and, thereby, mathematical complexities associated with Schrdingers equation (the only source of atomic orbitals), the books essays provide a scientifically sound, student-friendly introduction to modern valence theory. Repetition of fundamental ideas, here and there, is intended to make individual essays understandable and interesting, each by itself, so that readers may examine them in any order, in leisurely walks, so to speak, in the big garden that is valence theory, picking bouquets to their liking.

Introduction to Quantum Mechanics

Introduction to Quantum Mechanics PDF

Author: S.M. Blinder

Publisher: Academic Press

Published: 2020-10-09

Total Pages: 436

ISBN-13: 0128223111

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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