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The Electronic Structure Of Molecules Theory And Application To Inorganic Molecules
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Book Synopsis The Electronic Structure of Molecules: Theory and Application to Inorganic Molecules by : Graham Doggett
Download or read book The Electronic Structure of Molecules: Theory and Application to Inorganic Molecules written by Graham Doggett and published by Pergamon. This book was released on 1972 with total page 194 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis The electronic structure of molecules : theory and application to inorganic molecules by : G. Doggett
Download or read book The electronic structure of molecules : theory and application to inorganic molecules written by G. Doggett and published by . This book was released on 1967 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Modern Electronic Structure Theory And Applications In Organic Chemistry by : Ernest R Davidson
Download or read book Modern Electronic Structure Theory And Applications In Organic Chemistry written by Ernest R Davidson and published by World Scientific. This book was released on 1997-10-31 with total page 389 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume focuses on the use of quantum theory to understand and explain experiments in organic chemistry. High level ab initio calculations, when properly performed, are useful in making quantitative distinctions between various possible interpretations of structures, reactions and spectra. Chemical reasoning based on simpler quantum models is, however, essential to enumerating the likely possibilities. The simpler models also often suggest the type of wave function likely to be involved in ground and excited states at various points along reaction paths. This preliminary understanding is needed in order to select the appropriate higher level approach since most higher level models are designed to describe improvements to some reasonable zeroth order wave function. Consequently, most of the chapters in this volume begin with experimental facts and model functions and then progress to higher level theory only when quantitative results are required.In the first chapter, Zimmerman discusses a wide variety of thermal and photochemical reactions of organic molecules. Gronert discusses the use of ab initio calculations and experimental facts in deciphering the mechanism of β-elimination reactions in the gas phase. Bettinger et al focus on carbene structures and reactions with comparison of the triplet and singlet states. Next, Hrovat and Borden discuss more general molecules with competitive triplet and singlet contenders for the ground state structure. Cave explains the difficulties and considerations involved with many of the methods and illustrates the difficulties by comparing with the UV spectra of short polyenes. Jordan et al discuss long-range electron transfer using model compounds and model Hamiltonians. Finally, Hiberty discusses the breathing orbital valence bond model as a different approach to introducing the crucial σπ correlation that is known to be important in organic reactions.
Book Synopsis Applications of Electronic Structure Theory by : Henry Schaefer
Download or read book Applications of Electronic Structure Theory written by Henry Schaefer and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes deal with the quantum theory of the electronic structure of ab initio is the notion that approximate solutions molecules. Implicit in the term of Schrodinger'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 a sense, 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 developing new theoretical and computational methods and models. Henry F. Schaefer vii Contents Contents of Volume 3 xv Chapter 1. A Priori Geometry Predictions 1. A. Pople 1. Introduction . . . . . . . . . . . . . . . . . . . 1 2. Equilibrium Geometries by Hartree-Fock Theory 2 2. 1. Restricted and Unrestricted Hartree-Fock Theories 2 2. 2. Basis Sets for Hartree-Fock Studies . . . . . 4 2. 3. Hartree-Fock Structures for Small Molecules . 6 2. 4. Hartree-Fock Structures for Larger Molecules 12 3. Equilibrium Geometries with Correlation . . 18 4. Predictive Structures for Radicals and Cations 20 5. Conclusions 23 References 24 Chapter 2. Barriers to Rotation and Inversion Philip W. Payne and Leland C.
Book Synopsis Molecular Electronic-Structure Theory by : Trygve Helgaker
Download or read book Molecular Electronic-Structure Theory written by Trygve Helgaker and published by John Wiley & Sons. This book was released on 2014-08-11 with total page 949 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.
Book Synopsis Advanced Theories and Computational Approaches to the Electronic Structure of Molecules by : C.E. Dykstra
Download or read book Advanced Theories and Computational Approaches to the Electronic Structure of Molecules written by C.E. Dykstra and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 241 pages. Available in PDF, EPUB and Kindle. Book excerpt: That there have been remarkable advances in the field of molecular electronic structure during the last decade is clear not only to those working in the field but also to anyone else who has used quantum chemical results to guide their own investiga tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally tractable the underlying physics of electron distributions around a collection of nuclei. At the same time there has been consider able benefit from the great advances in computer technology. The growing sophistication, declining costs and increasing accessibi lity of computers have let theorists apply their methods to prob lems in virtually all areas of molecular science. Consequently, each year witnesses calculations on larger molecules than in the year before and calculations with greater accuracy and more com plete information on molecular properties. We can surely anticipate continued methodological develop ments of real consequence, and we can also see that the advance in computational capability is not about to slow down. The recent introduction of array processors, mUltiple processors and vector machines has yielded a tremendous acceleration of many types of computation, including operations typically performed in quantum chemical studies. Utilizing such new computing power to the ut most has required some new ideas and some reformulations of existing methods.
Book Synopsis The Electronic Structure of Organic Molecules by : Thomas Edward Peacock
Download or read book The Electronic Structure of Organic Molecules written by Thomas Edward Peacock and published by Pergamon. This book was released on 1972 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Electronic Structure and Properties of Transition Metal Compounds by : Isaac B. Bersuker
Download or read book Electronic Structure and Properties of Transition Metal Compounds written by Isaac B. Bersuker and published by John Wiley & Sons. This book was released on 2010-12-01 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: With more than 40% new and revised materials, this second edition offers researchers and students in the field a comprehensive understanding of fundamental molecular properties amidst cutting-edge applications. Including ~70 Example-Boxes and summary notes, questions, exercises, problem sets, and illustrations in each chapter, this publication is also suitable for use as a textbook for advanced undergraduate and graduate students. Novel material is introduced in description of multi-orbital chemical bonding, spectroscopic and magnetic properties, methods of electronic structure calculation, and quantum-classical modeling for organometallic and metallobiochemical systems. This is an excellent reference for chemists, researchers and teachers, and advanced undergraduate and graduate students in inorganic, coordination, and organometallic chemistry.
Book Synopsis Electronic Structure and Magnetism of Inorganic Compounds by : P Day
Download or read book Electronic Structure and Magnetism of Inorganic Compounds written by P Day and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 80 years the Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.
Book Synopsis Electrons in Molecules by : Jean-Pierre Launay
Download or read book Electrons in Molecules written by Jean-Pierre Launay and published by Oxford University Press, USA. This book was released on 2014 with total page 511 pages. Available in PDF, EPUB and Kindle. Book excerpt: The purpose of this book is to provide the reader with essential keys to a unified understanding of the rapidly expanding field of molecular materials and devices: electronic structures and bonding, magnetic, electrical and photo-physical properties, and the mastering of electrons in molecular electronics. Chemists will discover how basic quantum concepts allow us to understand the relations between structures, electronic structures, and properties of molecular entities and assemblies, and to design new molecules and materials. Physicists and engineers will realize how the molecular world fits in with their need for systems flexible enough to check theories or provide original solutions to exciting new scientific and technological challenges. The non-specialist will find out how molecules behave in electronics at the most minute, sub-nanosize level. The comprehensive overview provided in this book is unique and will benefit undergraduate and graduate students in chemistry, materials science, and engineering, as well as researchers wanting a simple introduction to the world of molecular materials.
Book Synopsis Density Functional Theory of Molecules, Clusters, and Solids by : D.E. Ellis
Download or read book Density Functional Theory of Molecules, Clusters, and Solids written by D.E. Ellis and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 321 pages. Available in PDF, EPUB and Kindle. Book excerpt: Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties. Both theoretical content and computational methodology are developing at a pace which offers researchers new opportunities in areas such as quantum chemistry, cluster science, and solid state physics. This volume contains ten contributions by leading scientists in the field and provides an authoritative overview of the most important developments. The book focuses on the following themes: determining adequate approximations for the many-body problem of electronic correlations; how to transform these approximations into computational algorithms; applications to discover and predict properties of electronic systems; and developing the theory. For researchers in surface chemistry, catalysis, ceramics and inorganic chemistry.
Book Synopsis Methods of Electronic Structure Theory by : Henry F. Schaefer
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.
Book Synopsis Electronic Structure and Magnetism of Inorganic Compounds by : Peter Day
Download or read book Electronic Structure and Magnetism of Inorganic Compounds written by Peter Day and published by Royal Society of Chemistry. This book was released on 1974 with total page 447 pages. Available in PDF, EPUB and Kindle. Book excerpt: This product is not available separately, it is only sold as part of a set. There are 750 products in the set and these are all sold as one entity. Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 80 years the Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.
Book Synopsis Electronic Structure and Magnetism of Inorganic Compounds by : P Day
Download or read book Electronic Structure and Magnetism of Inorganic Compounds written by P Day and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 326 pages. Available in PDF, EPUB and Kindle. Book excerpt: Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 80 years the Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.
Book Synopsis Electron Correlation in Molecules by : S. Wilson
Download or read book Electron Correlation in Molecules written by S. Wilson and published by Courier Corporation. This book was released on 2007-05-11 with total page 305 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text addresses one of theoretical chemistry's central problems. Topics include molecular electronic structure, independent electron models, electron correlation, the linked diagram theorem, and related topics. 1984 edition.
Book Synopsis Molecules in Physics, Chemistry, and Biology by : Jean Maruani
Download or read book Molecules in Physics, Chemistry, and Biology written by Jean Maruani and published by Springer Science & Business Media. This book was released on 1988-12-31 with total page 466 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 1: General Introduction to Molecular Sciences Volume 2: Physical Aspects of Molecular Systems Volume 3: Electronic Structure and Chemical Reactivity Volume 4: Molecular Phenomena in Biological Sciences
Book Synopsis Relativistic Electronic Structure Theory by :
Download or read book Relativistic Electronic Structure Theory written by and published by Elsevier. This book was released on 2004-03-05 with total page 805 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory whereas Part 2 covers more of the applications side. This volume opens with a section on the Chemistry of the Superheavy Elements and contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations Including QED, Parity-Violation Effects in Molecules, Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules, Two-Component Relativistic Effective Core Potential Calculations for Molecules, Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters, Relativistic Pseudopotential Calculations for Electronic Excited States, Relativistic Effects on NMR Chemical Shifts, Relativistic Density Functional Calculations on Small Molecules, Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory, and Relativistic Solid State Calculations. - Comprehensive publication which focuses on new developments in relativistic quantum electronic structure theory- Many leaders from the field of theoretical chemistry have contributed to the TCC series- Will no doubt become a standard text for scientists in this field.
