Quantum Theory For Chemical Applications
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Quantum Theory For Chemical Applications
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Author : Jochen Autschbach
language : en
Publisher: Oxford University Press, USA
Release Date : 2020-09-17
Quantum Theory For Chemical Applications written by Jochen Autschbach and has been published by Oxford University Press, USA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-09-17 with Science categories.
"Quantum Theory for Chemical Applications (QTCA) Quantum theory, or more specifically, quantum mechanics is endlessly fascinating, curious & strange, and often considered to be difficult to learn. It is true that quantum mechanics is a mathematical theory. Its scope, its predictions, the wisdom we gain from its results, all these become fully clear only in the context of the relevant equations and calculations. But the study of quantum mechanics is definitely worth the effort, and - as I like to tell my students- it is not rocket science"--
Quantum Chemistry
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Author : Tamás Veszprémi
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Quantum Chemistry written by Tamás Veszprémi 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.
`Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.
Elements Of Quantum Mechanics With Chemical Applications
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Author : Jean Barriol
language : en
Publisher:
Release Date : 1971
Elements Of Quantum Mechanics With Chemical Applications written by Jean Barriol and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1971 with Science categories.
Chemical Applications Of Atomic And Molecular Electrostatic Potentials
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Author : Peter Politzer
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-06-29
Chemical Applications Of Atomic And Molecular Electrostatic Potentials written by Peter Politzer 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.
On March 26-27, 1980, a symposium organized by one of us (P. P. ) was held at the l79th American Chemical Society National ~1eeting in Houston, Texas, under the sponsorship of the Theoretical Chemistry Subdivision of the Division of Physical Chemistry. The symposium was entitled "The Role of the Electrostatic Potential in Chemistry," and it served as a stimulus for this book. The original scope and coverage have been broadened, however; included here, in addition to contributions from the eleven invited symposium speakers and two of the poster-session participants, are four papers that were specially invited for this book. Furthermore, several authors have taken this opportunity to present at least partial reviews of the areas being discussed. Most of the manuscripts were completed in the late spring and early summer of 1980. We hope that this book will achieve two goals: First, we are trying to provide an overall picture, including recent advances, of current chemical research, both fundamental and applied, involving the electrostatic potential. Second, we want to convey an appreci ation of both the powers and also the limitations of the electro static potential approach. In order to achieve these goals, we have selected contributors whose research areas provide a very broad coverage of the field. Throughout the book, we have used a. u.
Quantum Theory For Chemical Applications
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Author : AUTSCHBACH.
language : en
Publisher:
Release Date :
Quantum Theory For Chemical Applications written by AUTSCHBACH. and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on with categories.
Chemical Applications Of Group Theory
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Author : F. Albert Cotton
language : en
Publisher: John Wiley & Sons
Release Date : 1991-01-16
Chemical Applications Of Group Theory written by F. Albert Cotton and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 1991-01-16 with Science categories.
Retains the easy-to-read format and informal flavor of the previous editions, and includes new material on the symmetric properties of extended arrays (crystals), projection operators, LCAO molecular orbitals, and electron counting rules. Also contains many new exercises and illustrations.
Introduction To Quantum Mechanics
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Author : Linus Pauling
language : en
Publisher: Courier Corporation
Release Date : 1985-03-01
Introduction To Quantum Mechanics written by Linus Pauling and has been published by Courier Corporation this book supported file pdf, txt, epub, kindle and other format this book has been release on 1985-03-01 with Science categories.
When this classic text was first published in 1935, it fulfilled the goal of its authors "to produce a textbook of practical quantum mechanics for the chemist, the experimental physicist, and the beginning student of theoretical physics." Although many who are teachers today once worked with the book as students, the text is still as valuable for the same undergraduate audience. Two-time Nobel Prize winner Linus Pauling, Research Professor at the Linus Pauling Institute of Science and Medicine, Palo Alto, California, and E. Bright Wilson, Jr., Professor Emeritus of Chemistry at Harvard University, provide a readily understandable study of "wave mechanics," discussing the Schrodinger wave equation and the problems which can be solved with it. Extensive knowledge of mathematics is not required, although the student must have a grasp of elementary mathematics through the calculus. Pauling and Wilson begin with a survey of classical mechanics, including Newton's equations of motion in the Lagrangian form, and then move on to the "old" quantum theory, developed through the work of Planck, Einstein and Bohr. This analysis leads to the heart of the book ? an explanation of quantum mechanics which, as Schrodinger formulated it, "involves the renunciation of the hope of describing in exact detail the behavior of a system." Physics had created a new realm in which classical, Newtonian certainties were replaced by probabilities ? a change which Heisenberg's uncertainty principle (described in this book) subsequently reinforced. With clarity and precision, the authors guide the student from topic to topic, covering such subjects as the wave functions for the hydrogen atom, perturbation theory, the Pauli exclusion principle, the structure of simple and complex molecules, Van der Waals forces, and systems in thermodynamic equilibrium. To insure that the student can follow the mathematical derivations, Pauling and Wilson avoid the "temptation to condense the various discussions into shorter and perhaps more elegant forms" appropriate for a more advanced audience. Introduction to Quantum Mechanics is a perfect vehicle for demonstrating the practical application of quantum mechanics to a broad spectrum of chemical and physical problems.
Reviews In Computational Chemistry Volume 17
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2003-05-08
Reviews In Computational Chemistry Volume 17 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-05-08 with Science categories.
Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Electrons Atoms And Molecules In Inorganic Chemistry
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Author : Joseph J. Stephanos
language : en
Publisher: Academic Press
Release Date : 2017-06-01
Electrons Atoms And Molecules In Inorganic Chemistry written by Joseph J. Stephanos and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-06-01 with Science categories.
Electrons, Atoms, and Molecules in Inorganic Chemistry: A Worked Examples Approach builds from fundamental units into molecules, to provide the reader with a full understanding of inorganic chemistry concepts through worked examples and full color illustrations. The book uniquely discusses failures as well as research success stories. Worked problems include a variety of types of chemical and physical data, illustrating the interdependence of issues. This text contains a bibliography providing access to important review articles and papers of relevance, as well as summaries of leading articles and reviews at the end of each chapter so interested readers can readily consult the original literature. Suitable as a professional reference for researchers in a variety of fields, as well as course use and self-study. The book offers valuable information to fill an important gap in the field. - Incorporates questions and answers to assist readers in understanding a variety of problem types - Includes detailed explanations and developed practical approaches for solving real chemical problems - Includes a range of example levels, from classic and simple for basic concepts to complex questions for more sophisticated topics - Covers the full range of topics in inorganic chemistry: electrons and wave-particle duality, electrons in atoms, chemical binding, molecular symmetry, theories of bonding, valence bond theory, VSEPR theory, orbital hybridization, molecular orbital theory, crystal field theory, ligand field theory, electronic spectroscopy, vibrational and rotational spectroscopy
Symmetry Adapted Basis Sets
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Author : John Avery
language : en
Publisher: World Scientific
Release Date : 2012
Symmetry Adapted Basis Sets written by John Avery and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with Science categories.
In theoretical physics, theoretical chemistry and engineering, one often wishes to solve partial differential equations subject to a set of boundary conditions. This gives rise to eigenvalue problems of which some solutions may be very difficult to find. For example, the problem of finding eigenfunctions and eigenvalues for the Hamiltonian of a many-particle system is usually so difficult that it requires approximate methods, the most common of which is expansion of the eigenfunctions in terms of basis functions that obey the boundary conditions of the problem. The computational effort needed in such problems can be much reduced by making use of symmetry-adapted basis functions. The conventional method for generating symmetry-adapted basis sets is through the application of group theory, but this can be difficult. This book describes an easier method for generating symmetry-adapted basis sets automatically with computer techniques. The method has a wide range of applicability, and can be used to solve difficult eigenvalue problems in a number of fields. The book is of special interest to quantum theorists, computer scientists, computational chemists and applied mathematicians.