Computational Methods For Large Molecules And Localized States In Solids
DOWNLOAD
Download Computational Methods For Large Molecules And Localized States In Solids PDF/ePub or read online books in Mobi eBooks. Click Download or Read Online button to get Computational Methods For Large Molecules And Localized States In Solids book now. This website allows unlimited access to, at the time of writing, more than 1.5 million titles, including hundreds of thousands of titles in various foreign languages. If the content not found or just blank you must refresh this page
Computational Methods For Large Molecules And Localized States In Solids
DOWNLOAD
Author : F. Herman
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Computational Methods For Large Molecules And Localized States In Solids written by F. Herman and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
During the past few years, there has been dramatic progress in theoretical and computational studies of large molecules and local ized states in solids. Various semi-empirical and first-principles methods well known in quantum chemistry have been applied with considerable success to ever larger and more complex molecules, including some of biological importance, as well as to selected solid state problems involving localized electronic states. In creasingly, solid state physicists are adopting a molecular point of view in attempting to understand the nature of electronic states associated with (a) isolated structural and chemical defects in solids; (b) surfaces and interfaces; and (c) bulk disordered solids, most notably amorphous semiconductors. Moreover, many concepts and methods already widely used in solid state physics are being adapted to molecular problems. These adaptations include pseudopotentials, statistical exchange approxi mations, muffin-tin model potentials, and multiple scattering and cellular methods. In addition, many new approaches are being de vised to deal with progressively more complex molecular and local ized electronic state problems.
Computational Methods For Large Molecules And Localized States In Solids
DOWNLOAD
Author : F HERMAN (ED.)
language : en
Publisher:
Release Date : 1973
Computational Methods For Large Molecules And Localized States In Solids written by F HERMAN (ED.) and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1973 with Energy levels (Quantum mechanics) categories.
Electronic Processes In Non Crystalline Materials
DOWNLOAD
Author : Sir Nevill Francis Mott
language : en
Publisher: Oxford University Press
Release Date : 2012-02-02
Electronic Processes In Non Crystalline Materials written by Sir Nevill Francis Mott and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-02-02 with Science categories.
A reissue of a classic Oxford text. The book sets out theoretical concepts and makes comparisons with experiments for a wide variety of phenomena in non-crystalline materials.
The New World Of Quantum Chemistry
DOWNLOAD
Author : A. Pullman
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
The New World Of Quantum Chemistry written by A. Pullman and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Bernard PULLMAN During a long period organic chemistry was one of the pre ferred field of exploration for many quantum chemists. It still remains of major interest for a number of them, but altogether it seems as if the center of gravity of the quantum molecular theories became displaced towards different horizons. The dis placement seems in fact to occur in two directions. On the one hand, we see a prominent development of very refined computations for relatively small and frequently inorganic molecular systems with the view of a better and better reproduction of their obser vable properties and thus a better understanding of the fundamen tal principles governing the electronic structure of molecules. On the other hand, there is a no less prominent development of frequently also no less refined computations towards the study of molecular systems which because of their dimensions or the com plexity of the questions which they raise go beyond the usual treatment of organic molecules. These later studies involve in particular the penetration of quantum-mechanical concepts and me thods into the realm of biochemistry, biophysics, and pharma~olo gy. It so happens that because of the nature of the problems in volved this penetration has taken up a double aspect.
Computational Methods In Chemistry
DOWNLOAD
Author : Joachim Bargon
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-09
Computational Methods In Chemistry written by Joachim Bargon and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-09 with Science categories.
The papers collected in this volume were presented at an international symposium on Computational Methods in Chemistry. This symposium was sponsored by IBM Germany and was held September 17-19, 1979, in Bad Neuenahr, West Germany. According to Graham Richards [Nature 278, 507 (1979)] the "Third Age of Quantum Chemistry" has started-;-where the results of quantum chemical calculations have become so accurate and reliable that they can guide the experimentalists in their search for the unknown. The particular example highlighted by Richards was the suc cessful prediction and subsequent identification of the relative energies, transition probabilities and geometries of the lowest triplet states of acetylene. The theoretical predictions were based chiefly upon the work of three groups: Kammer [Chern. Phys. Lett. ~, 529 (1970)] had made qualitatively correct predictions; Demoulin [Chern. Phys. 11, 329 (1975)] had calculated the potential energy curves for the two lowest triplet states (3 and 3 ) of B A acetylene; and Wetmore and Schaefer III [J. Chern. Phys. ~~ 1648 (1978)] had determined the geometries of the cis (3B and ~A ) and the trans (3B and 3A ) isomers of these two sta~es. Inua 2 2 guided search, Wendt, Hunziker and Hippler [J. Chern. PHys. 70, 4044 (1979)] succeeded in finding the predicted near infrared absorption of the cis triplet acetylene (no corresponding absorp tion for the trans form was found, which is in agreement with theory), and the resolved structure of the spectrum confirmed the predicted geometries conclusively.
Electronic Structure Methods For Complex Materials
DOWNLOAD
Author : Wai-Yim Ching
language : en
Publisher: OUP Oxford
Release Date : 2012-05-17
Electronic Structure Methods For Complex Materials written by Wai-Yim Ching and has been published by OUP Oxford this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-05-17 with Science categories.
Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field, and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems. A brief historical account and introduction to the elements of the theory set the stage for discussions on semiconductors, insulators, crystalline metals and alloys, complex crystals, non-crystalline solids and liquids, microstructure containing systems and those containing impurities, defects, and surfaces, biomolecular systems, and the technique of ab initio core level spectroscopy calculation.
Understanding Molecular Properties
DOWNLOAD
Author : John S. Avery
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Understanding Molecular Properties written by John S. Avery and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
"The Theory of Atomic Spectra", surrrrnanzlllg all that was then known about the quantum theory of free atoms; and in 1961, J.S. Griffith published "The Theory of Transition Metal Ions", in which he combined the ideas in Condon and Shortley's book with those of Bethe, Schlapp, Penney and Van Vleck. All this work, however, was done by physicists, and the results were reported in a way which was more accessable to physicists than to chemists. In the meantime, Carl J. Ballhausen had been studying quantum theory with W. Moffitt at Harvard; and in 1962 (almost simultaneously with Griffith) he published his extremely important book, "Introduction to Ligand Field Theory". This influential book was written from the standpoint of a chemist, and it became the standard work from which chemists learned the quantum theory of transition metal complexes. While it treated in detail the group theoretical aspects of crystal field theory, Carl J. Ballhausen's book also emphasized the limitations of the theory. As he pointed out, it is often not sufficient to treat the central metal ion as free (apart from the influence of the charges on the surrounding ligands): - In many cases hybridization of metal and ligand orbitals is significant. Thus, in general. a molecular orbital treatment is needed to describe transition metal complexes. However, much of the group theory developed In connection with crystal field theory can also be used in the molecular orbital treatment.
Handbook Of The Physics Of Thin Film Solar Cells
DOWNLOAD
Author : Karl W. Böer
language : en
Publisher: Springer Science & Business
Release Date : 2014-04-23
Handbook Of The Physics Of Thin Film Solar Cells written by Karl W. Böer and has been published by Springer Science & Business this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-04-23 with Technology & Engineering categories.
This handbook is a compendium giving a comprehensive description of the basics of semiconductor physics relevant to the design and analysis of thin film solar cell materials. It starts from the basics of material science, describing the material and its growth, defect and electrical properties, the basics of its interaction with photons and the involved statistics, proceeding to space charge effects in semiconductors and pn-junctions. Most attention is given to analyze homo- and hetero-junction solar cells using various models and applying the field-of-direction analysis for discussing current voltage characteristics, and helping to discover the involvement of high-field effects in solar cells. The comprehensive coverage of the main topics of - and relating to - solar cells with extensive reference to literature helps scientists and engineers at all levels to reach a better understanding and improvement of solar cell properties and their production. The author is one of the founders of thin film solar cell research.
Computers In Chemical Education And Research
DOWNLOAD
Author : E. Ludena
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-09
Computers In Chemical Education And Research written by E. Ludena and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-09 with Social Science categories.
The impact of computers on all rea1ms of Chemistry has been one of the most important factors in the deve10pment of this science during the last years. In recognition of this fact, in 1971, the "First International Conference on Computers in Chemi ca1 Research and Education", was held at DeKa1b, I11inois, USA. A second Conference took p1ace in Ljub1jana, Yugos1avia in 1973 and this third Conference in Caracas, Venezuela, in 1976. The aim of these conferences was to provide a high level forum for the 1eading researchers to exchange information at the frontiers of present day computer app1ications to the different fie1ds of Chemistry. The present "Third International Conference on Computers in Chemica1 Research, Education and Techno10gy", whose proceedings are pub1ished in the present vo1ume, was conceived, by means of aseries of invited 1ectures, as a survey of the present-date state of the art in some of the most relevant areas of computer app1ications in Chemistry.
Methods Of Electronic Structure Theory
DOWNLOAD
Author : Henry F. Schaefer
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-06-29
Methods Of Electronic Structure Theory written by Henry F. Schaefer and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-29 with Science categories.
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.