Application Of Unitary Groups To Quantum Chemistry

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The Symmetric Group in Quantum Chemistry

Author : R. Pauncz
Publisher : CRC Press
ISBN 13 : 1351094122
Total Pages : 260 pages
Book Rating : 4.3/5 (51 download)

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Book Synopsis The Symmetric Group in Quantum Chemistry by : R. Pauncz

Download or read book The Symmetric Group in Quantum Chemistry written by R. Pauncz and published by CRC Press. This book was released on 2018-05-04 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the first book to provide comprehensive treatment of the use of the symmetric group in quantum chemical structures of atoms, molecules, and solids. It begins with the conventional Slater determinant approach and proceeds to the basics of the symmetric group and the construction of spin eigenfunctions. The heart of the book is in the chapter dealing with spin-free quantum chemistry showing the great interpretation value of this method. The last three chapters include the unitary group approach, the symmetric group approach, and the spin-coupled valence bond method. An extensive bibliography concludes the book.

The Unitary Group in Quantum Chemistry

Author : Frederick Albert Matsen
Publisher : Elsevier Publishing Company
ISBN 13 :
Total Pages : 416 pages
Book Rating : 4.:/5 (44 download)

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Book Synopsis The Unitary Group in Quantum Chemistry by : Frederick Albert Matsen

Download or read book The Unitary Group in Quantum Chemistry written by Frederick Albert Matsen and published by Elsevier Publishing Company. This book was released on 1986 with total page 416 pages. Available in PDF, EPUB and Kindle. Book excerpt: A major concern of quantum chemistry is the prediction of properties of atoms and molecules. These predictions can be based on the solutions to certain theoretical equations. The solutions to equations for molecular systems are usually not exact. Approximate solutions therefore have to be obtained by the application of sophisticated mathematical techniques. The application of symmetry theory is essential in this process. Unitary groups arise from the application of this symmetry theory. This book concerns the use of the unitary group in such quantum chemistry calculations. The subject will be of interest to physicists and those chemists who have a strong mathematical leaning and who are developing methods for calculating molecular properties by quantum mechanical methods.

The Symmetric Group in Quantum Chemistry

Author : R. Pauncz
Publisher : CRC Press
ISBN 13 : 1351085670
Total Pages : 343 pages
Book Rating : 4.3/5 (51 download)

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Book Synopsis The Symmetric Group in Quantum Chemistry by : R. Pauncz

Download or read book The Symmetric Group in Quantum Chemistry written by R. Pauncz and published by CRC Press. This book was released on 2018-05-04 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the first book to provide comprehensive treatment of the use of the symmetric group in quantum chemical structures of atoms, molecules, and solids. It begins with the conventional Slater determinant approach and proceeds to the basics of the symmetric group and the construction of spin eigenfunctions. The heart of the book is in the chapter dealing with spin-free quantum chemistry showing the great interpretation value of this method. The last three chapters include the unitary group approach, the symmetric group approach, and the spin-coupled valence bond method. An extensive bibliography concludes the book.

Strategies and Applications in Quantum Chemistry

Author : Y. Ellinger
Publisher : Springer Science & Business Media
ISBN 13 : 0306469308
Total Pages : 462 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis Strategies and Applications in Quantum Chemistry by : Y. Ellinger

Download or read book Strategies and Applications in Quantum Chemistry written by Y. Ellinger and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 462 pages. Available in PDF, EPUB and Kindle. Book excerpt: At the time when increasing numbers of chemists are being attracted by the fascination of supposedly easy computing and associated colourful imaging, this book appears as a counterpoint. The first part focuses on fundamental concepts of quantum chemistry, covering MCSCF theory, perturbation treatments, basis set developments, density matrices, wave function instabilities to correlation effects, and momentum space theory. The second part is devoted to more practical studies, ranging from the characterisation of exotic interstellar molecules, the accurate determination of spectroscopic constants, excited states structures and EPR parameters through photochemical and charge-transfer processes, cluster chemistry and fullerenes, muonium chemistry, to the possible prediction of the response of materials to electric fields in view of nonlinear optical applications. Audience: Graduate students and researchers whose work involves quantum chemistry, molecular physics, and materials modelling.

Lie Algebras, Cohomology, and New Applications to Quantum Mechanics

Author : Niky Kamran
Publisher : American Mathematical Soc.
ISBN 13 : 0821851691
Total Pages : 322 pages
Book Rating : 4.8/5 (218 download)

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Book Synopsis Lie Algebras, Cohomology, and New Applications to Quantum Mechanics by : Niky Kamran

Download or read book Lie Algebras, Cohomology, and New Applications to Quantum Mechanics written by Niky Kamran and published by American Mathematical Soc.. This book was released on 1994 with total page 322 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume, which contains a good balance of research and survey papers, presents at look at some of the current development in this extraordinarily rich and vibrant area.

Advances in Quantum Chemistry

Author :
Publisher : Academic Press
ISBN 13 : 0080582486
Total Pages : 375 pages
Book Rating : 4.0/5 (85 download)

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Book Synopsis Advances in Quantum Chemistry by :

Download or read book Advances in Quantum Chemistry written by and published by Academic Press. This book was released on 1992-04-08 with total page 375 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry

Theory and Applications of Computational Chemistry

Author : Clifford Dykstra
Publisher : Elsevier
ISBN 13 : 0080456243
Total Pages : 1336 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Theory and Applications of Computational Chemistry by : Clifford Dykstra

Download or read book Theory and Applications of Computational Chemistry written by Clifford Dykstra and published by Elsevier. This book was released on 2011-10-13 with total page 1336 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field

Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis

Author : F. Ruette
Publisher : Springer Science & Business Media
ISBN 13 : 9401728259
Total Pages : 379 pages
Book Rating : 4.4/5 (17 download)

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Book Synopsis Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis by : F. Ruette

Download or read book Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis written by F. Ruette and published by Springer Science & Business Media. This book was released on 2013-03-14 with total page 379 pages. Available in PDF, EPUB and Kindle. Book excerpt: The development of "high-tech" materials in contemporary industries is deeply related to a detailed understanding of specific surface properties of catalysts which make particular reactions possible. But this understanding presupposes that there exists a body of theory capable of explaining situations not easily accessible to experimental methods and of relating experimental findings among themselves and with theoretical constructs. For these reasons, theoretical developments in surface physics and surface chemistry of transition metal compounds have been of paramount importance in promoting progress in catalysis, electronic devices, corrosion, etc. Although a great variety of spectroscopic methods for analyzing solids and surfaces at molecular scale have been introduced in recent years, nevertheless, many questions about the adsorption sites and intermediates, the effect of promoters, the poisoning of active sites, the nature of segregation of impurities, the process of surface reconstruction, the mechanisms of reactions, etc. have remained unanswered simply because of the great complexity of surface phenomena. It is in this sense that quantum mechanical method- combined with experimental data - may shed some light on the microscopic properties of new surface materials.

Applications of the Theory of Groups in Mechanics and Physics

Author : Petre P. Teodorescu
Publisher : Springer Science & Business Media
ISBN 13 : 1402020473
Total Pages : 455 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Applications of the Theory of Groups in Mechanics and Physics by : Petre P. Teodorescu

Download or read book Applications of the Theory of Groups in Mechanics and Physics written by Petre P. Teodorescu and published by Springer Science & Business Media. This book was released on 2004-04-30 with total page 455 pages. Available in PDF, EPUB and Kindle. Book excerpt: The notion of group is fundamental in our days, not only in mathematics, but also in classical mechanics, electromagnetism, theory of relativity, quantum mechanics, theory of elementary particles, etc. This notion has developed during a century and this development is connected with the names of great mathematicians as E. Galois, A. L. Cauchy, C. F. Gauss, W. R. Hamilton, C. Jordan, S. Lie, E. Cartan, H. Weyl, E. Wigner, and of many others. In mathematics, as in other sciences, the simple and fertile ideas make their way with difficulty and slowly; however, this long history would have been of a minor interest, had the notion of group remained connected only with rather restricted domains of mathematics, those in which it occurred at the beginning. But at present, groups have invaded almost all mathematical disciplines, mechanics, the largest part of physics, of chemistry, etc. We may say, without exaggeration, that this is the most important idea that occurred in mathematics since the invention of infinitesimal calculus; indeed, the notion of group expresses, in a precise and operational form, the vague and universal ideas of regularity and symmetry. The notion of group led to a profound understanding of the character of the laws which govern natural phenomena, permitting to formulate new laws, correcting certain inadequate formulations and providing unitary and non contradictory formulations for the investigated phenomena.

Handbook of Computational Chemistry

Author : Jerzy Leszczynski
Publisher : Springer Science & Business Media
ISBN 13 : 9400707118
Total Pages : 1451 pages
Book Rating : 4.4/5 (7 download)

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Book Synopsis Handbook of Computational Chemistry by : Jerzy Leszczynski

Download or read book Handbook of Computational Chemistry written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2012-01-13 with total page 1451 pages. Available in PDF, EPUB and Kindle. Book excerpt: The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.

Group Theory

Author : Eugene P. Wigner
Publisher : Elsevier
ISBN 13 : 1483275760
Total Pages : 385 pages
Book Rating : 4.4/5 (832 download)

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Book Synopsis Group Theory by : Eugene P. Wigner

Download or read book Group Theory written by Eugene P. Wigner and published by Elsevier. This book was released on 2013-09-03 with total page 385 pages. Available in PDF, EPUB and Kindle. Book excerpt: Group Theory and its Application to the Quantum Mechanics of Atomic Spectra describes the applications of group theoretical methods to problems of quantum mechanics with particular reference to atomic spectra. The manuscript first takes a look at vectors and matrices, generalizations, and principal axis transformation. Topics include principal axis transformation for unitary and Hermitian matrices; unitary matrices and the scalar product; linear independence of vectors; and real orthogonal and symmetric matrices. The publication also ponders on the elements of quantum mechanics, perturbation theory, and transformation theory and the bases for the statistical interpretation of quantum mechanics. The book discusses abstract group theory and invariant subgroups, including theorems of finite groups, factor group, and isomorphism and homomorphism. The text also reviews the algebra of representation theory, rotation groups, three-dimensional pure rotation group, and characteristics of atomic spectra. Discussions focus on eigenvalues and quantum numbers, spherical harmonics, and representations of the unitary group. The manuscript is a valuable reference for readers interested in the applications of group theoretical methods.

Computational Methods in Lanthanide and Actinide Chemistry

Author : Michael Dolg
Publisher : John Wiley & Sons
ISBN 13 : 1118688295
Total Pages : 480 pages
Book Rating : 4.1/5 (186 download)

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Book Synopsis Computational Methods in Lanthanide and Actinide Chemistry by : Michael Dolg

Download or read book Computational Methods in Lanthanide and Actinide Chemistry written by Michael Dolg and published by John Wiley & Sons. This book was released on 2015-02-17 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: The f-elements and their compounds often possess an unusually complex electronic structure, governed by the high number of electronic states arising from open f-shells as well as large relativistic and electron correlation effects. A correct theoretical description of these elements poses the highest challenges to theory. Computational Methods in Lanthanide and Actinide Chemistry summarizes state-of-the-art electronic structure methods applicable for quantum chemical calculations of lanthanide and actinide systems and presents a broad overview of their most recent applications to atoms, molecules and solids. The book contains sixteen chapters, written by leading experts in method development as well as in theoretical investigations of f-element systems. Topics covered include: Relativistic configuration interaction calculations for lanthanide and actinide anions Study of actinides by relativistic coupled cluster methods Relativistic all-electron approaches to the study of f- element chemistry Relativistic pseudopotentials and their applications Gaussian basis sets for lanthanide and actinide elements Applied computational actinide chemistry This book will serve as a comprehensive reference work for quantum chemists and computational chemists, both those already working in, and those planning to enter the field of quantum chemistry for f-elements. Experimentalists will also find important information concerning the capabilities of modern quantum chemical methods to assist in the interpretation or even to predict the outcome of their experiments.

Author :
Publisher : World Scientific
ISBN 13 : 9813104252
Total Pages : 564 pages
Book Rating : 4.8/5 (131 download)

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Book Synopsis by :

Download or read book written by and published by World Scientific. This book was released on with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Group Theory and Its Applications

Author : Ernest M. Loebl
Publisher : Academic Press
ISBN 13 : 1483263770
Total Pages : 497 pages
Book Rating : 4.4/5 (832 download)

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Book Synopsis Group Theory and Its Applications by : Ernest M. Loebl

Download or read book Group Theory and Its Applications written by Ernest M. Loebl and published by Academic Press. This book was released on 2014-05-10 with total page 497 pages. Available in PDF, EPUB and Kindle. Book excerpt: Group Theory and its Applications, Volume III covers the two broad areas of applications of group theory, namely, all atomic and molecular phenomena, as well as all aspects of nuclear structure and elementary particle theory. This volume contains five chapters and begins with an introduction to Wedderburn's theory to establish the structure of semisimple algebras, algebras of quantum mechanical interest, and group algebras. The succeeding chapter deals with Dynkin's theory for the embedding of semisimple complex Lie algebras in semisimple complex Lie algebras. These topics are followed by a review of the Frobenius algebra theory, its centrum, its irreducible, invariant subalgebras, and its matric basis. The discussion then shifts to the concepts and application of the Heisenberg-Weyl ring to quantum mechanics. Other chapters explore some well-known results about canonical transformations and their unitary representations; the Bargmann Hilbert spaces; the concept of complex phase space; and the concept of quantization as an eigenvalue problem. The final chapter looks into a theoretical approach to elementary particle interactions based on two-variable expansions of reaction amplitudes. This chapter also demonstrates the use of invariance properties of space-time and momentum space to write down and exploit expansions provided by the representation theory of the Lorentz group for relativistic particles, or the Galilei group for nonrelativistic ones. This book will prove useful to mathematicians, engineers, physicists, and advance students.

Recent Developments and Applications of Multi-configuration Hartree-Fock Methods

Author : Michel Dupuis
Publisher :
ISBN 13 :
Total Pages : 188 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Recent Developments and Applications of Multi-configuration Hartree-Fock Methods by : Michel Dupuis

Download or read book Recent Developments and Applications of Multi-configuration Hartree-Fock Methods written by Michel Dupuis and published by . This book was released on 1981 with total page 188 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Methods in Computational Molecular Physics

Author : Geerd H.F. Diercksen
Publisher : Springer Science & Business Media
ISBN 13 : 9400972008
Total Pages : 367 pages
Book Rating : 4.4/5 (9 download)

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Book Synopsis Methods in Computational Molecular Physics by : Geerd H.F. Diercksen

Download or read book Methods in Computational Molecular Physics written by Geerd H.F. Diercksen and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 367 pages. Available in PDF, EPUB and Kindle. Book excerpt: This NATO Advanced Study Institute was concerned with modern ab initio methods for the determination of the electronic structure of molecules. Recent years have seen considerable progress in computer technology and computer science and these developments have had a very significant influence on computational molecular physics. Progress in computer technology has led to increasingly larger and faster systems as well as powerful minicomputers. Simultaneous research in computer science has explored new methods for the optimal use of these resources. To a large extent develop ments in computer technology, computer science and computational molecular physics have been mutually dependent. The availability of new computational resources, particularly minicomputers and, more recently, vector processors, has stimulat'ed a great deal of research in molecular physics. Well established techniques have been reformulated to make more efficient use of the new computer technology and algorithms which were previously computationally intractable have now been successfully implemented. This research has given a new and exciting insight into molecular structure and molecular processes by enabling smaller systems to be studied in greater detail and larger systems to be studied for the first time.

Conceptual Perspectives in Quantum Chemistry

Author : Jean-Louis Calais
Publisher : Springer Science & Business Media
ISBN 13 : 9401155720
Total Pages : 562 pages
Book Rating : 4.4/5 (11 download)

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Book Synopsis Conceptual Perspectives in Quantum Chemistry by : Jean-Louis Calais

Download or read book Conceptual Perspectives in Quantum Chemistry written by Jean-Louis Calais and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 562 pages. Available in PDF, EPUB and Kindle. Book excerpt: The rivers run into the sea, yet the sea is not full Ecclesiastes What is quantum chemistry? The straightforward answer is that it is what quan tum chemists do. But it must be admitted, that in contrast to physicists and chemists, "quantum chemists" seem to be a rather ill-defined category of scientists. Quantum chemists are more or less physicists (basically theoreticians), more or less chemists, and by large, computationists. But first and foremost, we, quantum chemists; are conscious beings. We may safely guess that quantum chemistry was one of the first areas in the natural sciences to lie on the boundaries of many disciplines. We may certainly claim that quantum chemists were the first to use computers for really large scale calculations. The scope of the problems which quantum chemistry wishes to answer and which, by its unique nature, only quantum chemistry can answer is growing daily. Retrospectively we may guess that many of those problems meet a daily need, or are say, technical in some sense. The rest are fundamental or conceptual. The daily life of most quantum chemists is usually filled with grasping the more or less technical problems. But it is at least as important to devote some time to the other kind of problems whose solution will open up new perspectives for both quantum chemistry itself and for the natural sciences in general.