Quantum Chemical Studies of Inorganic Electronic Structure and Reactivity PDF Download
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Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 212
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Book Description
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 212
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Book Description
Author: Swapan Kumar Ghosh
Publisher: CRC Press
ISBN: 1466505311
Category : Science
Languages : en
Pages : 489
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Book Description
Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how co
Author: Edward I. Solomon
Publisher: John Wiley & Sons
ISBN: 111861724X
Category : Science
Languages : en
Pages : 980
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Book Description
Over the past several decades there have been major advances in our ability to computationally evaluate the electronic structure of inorganic molecules, particularly transition metal systems. This advancement is due to the Moore’s Law increase in computing power as well as the impact of density functional theory (DFT) and its implementation in commercial and freeware programs for quantum chemical calculations. Improved pure and hybrid density functionals are allowing DFT calculations with accuracy comparable to high-level Hartree-Fock treatments, and the results of these calculations can now be evaluated by experiment. When calculations are correlated to, and supported by, experimental data they can provide fundamental insight into electronic structure and its contributions to physical properties and chemical reactivity. This interplay continues to expand and contributes to both improved value of experimental results and improved accuracy of computational predictions. The purpose of this EIC Book is to provide state-of-the-art presentations of quantum mechanical and related methods and their applications, written by many of the leaders in the field. Part 1 of this volume focuses on methods, their background and implementation, and their use in describing bonding properties, energies, transition states and spectroscopic features. Part 2 focuses on applications in bioinorganic chemistry and Part 3 discusses inorganic chemistry, where electronic structure calculations have already had a major impact. This addition to the EIC Book series is of significant value to both experimentalists and theoreticians, and we anticipate that it will stimulate both further development of the methodology and its applications in the many interdisciplinary fields that comprise modern inorganic and bioinorganic chemistry. This volume is also available as part of Encyclopedia of Inorganic Chemistry, 5 Volume Set. This set combines all volumes published as EIC Books from 2007 to 2010, representing areas of key developments in the field of inorganic chemistry published in the Encyclopedia of Inorganic Chemistry. Find out more.
Author: S. Langhoff
Publisher: Springer Science & Business Media
ISBN: 9401101930
Category : Science
Languages : en
Pages : 451
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Book Description
The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiment. This focus is similar to the one taken in a book, Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. This is perhaps best illustrated in this volume by the chapter entitled `Spectroscopy of Large Organic Molecules' by Bjorn Roos and coworkers. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated ab initio study. For researchers, teachers and students in chemistry and physics.
Author: Edward I. Solomon
Publisher: Wiley
ISBN: 9780470699973
Category : Science
Languages : en
Pages : 614
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Book Description
Over the past several decades there have been major advances in our ability to computationally evaluate the electronic structure of inorganic molecules, particularly transition metal systems. This advancement is due to the Moore’s Law increase in computing power as well as the impact of density functional theory (DFT) and its implementation in commercial and freeware programs for quantum chemical calculations. Improved pure and hybrid density functionals are allowing DFT calculations with accuracy comparable to high-level Hartree-Fock treatments, and the results of these calculations can now be evaluated by experiment. When calculations are correlated to, and supported by, experimental data they can provide fundamental insight into electronic structure and its contributions to physical properties and chemical reactivity. This interplay continues to expand and contributes to both improved value of experimental results and improved accuracy of computational predictions. The purpose of this EIC Book is to provide state-of-the-art presentations of quantum mechanical and related methods and their applications, written by many of the leaders in the field. Part 1 of this volume focuses on methods, their background and implementation, and their use in describing bonding properties, energies, transition states and spectroscopic features. Part 2 focuses on applications in bioinorganic chemistry and Part 3 discusses inorganic chemistry, where electronic structure calculations have already had a major impact. This addition to the EIC Book series is of significant value to both experimentalists and theoreticians, and we anticipate that it will stimulate both further development of the methodology and its applications in the many interdisciplinary fields that comprise modern inorganic and bioinorganic chemistry. This volume is also available as part of Encyclopedia of Inorganic Chemistry, 5 Volume Set. This set combines all volumes published as EIC Books from 2007 to 2010, representing areas of key developments in the field of inorganic chemistry published in the Encyclopedia of Inorganic Chemistry. Find out more.
Author: Sérgio F. Sousa
Publisher: MDPI
ISBN: 3036506586
Category : Science
Languages : en
Pages : 182
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Book Description
Over recent decades, the increase in computational resources, coupled with the popularity of competitive quantum mechanics alternatives (particularly DFT), has promoted the widespread penetration of quantum mechanics calculations into a variety of fields targeting the reactivity of molecules. This book presents a selection of original research papers and review articles illustrating diverse applications of quantum mechanics in the study of problems involving molecules and their reactivity.
Author: Edward I. Solomon
Publisher: Wiley-Interscience
ISBN: 9780471971245
Category : Science
Languages : en
Pages : 752
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Book Description
-Journal of Chemical Education This newly available paperbound edition of Inorganic Electronic Structure and Spectroscopy includes all the material from the original clothbound edition published in 1999. Consisting of articles contributed by outstanding scientists from around the world, Volume I, Methodology presents the state of the art in this field, written in a style accessible to the well-read senior undergraduate, and yet still of superior value to the senior researcher. The first of a two-volume set, Volume I provides a thorough review of methodologies in transition metal spectroscopy and theoretical modeling, including: * Electron Paramagnetic Resonance Spectroscopy * IR, Raman, and Resonance Raman Spectroscopy * Newer techniques used in inorganic chemistry, such as polarized absorption spectroscopy * Luminescence spectroscopy * Laser spectroscopy, X-ray and absorption spectroscopy, and EXAFS * Three important chapters on traditional ligand field theory This work assumes a basic understanding of quantum chemistry and group theory and reflects the current state of development for many of the techniques used by practicing inorganic chemists. Although written by multiple contributors, the editors' holistic approach to the manuscript has ensured a uniform presentation.
Author:
Publisher: Royal Society of Chemistry
ISBN: 9780854049677
Category : Science
Languages : en
Pages : 478
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Book Description
A discussion of recent developments in all aspects of computational chemistry.
Author: Edward I. Solomon
Publisher: Wiley-Interscience
ISBN: 9780471971245
Category : Science
Languages : en
Pages : 0
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Book Description
-Journal of Chemical Education This newly available paperbound edition of Inorganic Electronic Structure and Spectroscopy includes all the material from the original clothbound edition published in 1999. Consisting of articles contributed by outstanding scientists from around the world, Volume I, Methodology presents the state of the art in this field, written in a style accessible to the well-read senior undergraduate, and yet still of superior value to the senior researcher. The first of a two-volume set, Volume I provides a thorough review of methodologies in transition metal spectroscopy and theoretical modeling, including: * Electron Paramagnetic Resonance Spectroscopy * IR, Raman, and Resonance Raman Spectroscopy * Newer techniques used in inorganic chemistry, such as polarized absorption spectroscopy * Luminescence spectroscopy * Laser spectroscopy, X-ray and absorption spectroscopy, and EXAFS * Three important chapters on traditional ligand field theory This work assumes a basic understanding of quantum chemistry and group theory and reflects the current state of development for many of the techniques used by practicing inorganic chemists. Although written by multiple contributors, the editors' holistic approach to the manuscript has ensured a uniform presentation.
Author: David B. Cook
Publisher: Imperial College Press
ISBN: 1848162650
Category : Science
Languages : en
Pages : 276
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Book Description
This book is a presentation of a qualitative theory of chemical bonding stressing the physical processes which occur on bond formation. It differs from most (if not all) other books in that it does not seek to ?rationalize? the phenomena of bonding by a series of mnemonic rules. A principal feature is a unified and consistent treatment across all types of bonding in organic, physical and inorganic chemistry.
