Valence Bond Methods PDF Download

Author: Gordon A. Gallup
Publisher: Cambridge University Press
ISBN: 0521803926
Category : Science
Languages : en
Pages : 258

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Author: Sason S. Shaik
Publisher: John Wiley & Sons
ISBN: 0470192585
Category : Science
Languages : en
Pages : 332

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Book Description
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: 1119245397
Category : Science
Languages : en
Pages : 139

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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

Author: David Cooper
Publisher: Elsevier
ISBN: 0080543499
Category : Science
Languages : en
Pages : 837

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Book Description
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: 1848167253
Category : Science
Languages : en
Pages : 375

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Book Description
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: Ian David Brown
Publisher:
ISBN: 0198508700
Category : Science
Languages : en
Pages : 289

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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.

Author: Sergey Krivovichev
Publisher: Elsevier
ISBN: 0080467911
Category : Science
Languages : en
Pages : 505

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Book Description
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: Henry F. Schaefer
Publisher: Springer Science & Business Media
ISBN: 1475708874
Category : Science
Languages : en
Pages : 476

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Book Description
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: 1483140601
Category : Science
Languages : en
Pages : 352

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Book Description
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: Valerio Magnasco
Publisher: Elsevier
ISBN: 008046680X
Category : Science
Languages : en
Pages : 750

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Book Description
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