COMPUTATIONAL QUANTUM CHEMISTRY II THE GROUP THEORY CALCULATOR 2

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Author : Charles M. Quinn
ISBN : 0080455204
Genre : Science
File Size : 77.24 MB
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Modern Computational Quantum Chemistry is indispensable for research in the chemical sciences. Computational Quantum Chemistry II - The Group Theory Calculator describes the group theory that the authors have developed in the past twenty-five years and illustrates how this approach, known as the 'Spherical Shell' method, can be applied to solve a variety of problems that benefit from a group theory analysis. To complement the theory, the book is supplied with a CD-ROM (Windows TM application), on which interactive files, based on EXCEL spreadsheet technology controlled by Visual Basic code, can be used to perform straightforwardly group-theory analyses for direct application to the simplification of physical problems in Chemistry, Physics and even Engineering Science. The Group Theory Calculator Web page is located at http://www.chemistry.nuim.ie/gt_calculator.htm. The primary purpose of this Web page is to identify and resolve any problems encountered while using the MS EXCEL files on the CD-ROM (included with the book). The Web page is maintained by Charles M. Quinn and allows readers to gain updates and news relating to this publication. * A comprehensive description of the authors' revolutionary group theory and structural chemistry methodology * A unique reference/ teaching work together with a CD-ROM filled with powerful interactive files that can be applied to solve group theory problems * Valuable companion for instructors, designers and students * Contains powerful calculators that are simple to use and do not require detailed knowledge for their application

Author : Peter W. Atkins
ISBN : 9780199541423
Genre : Science
File Size : 75.98 MB
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This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.

Author : Charles M. Quinn
ISBN : 0080488536
Genre : Science
File Size : 38.44 MB
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Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution of differential equations. This book and CD-ROM makes a valuable companion for instructors, course designers, and students. It is suitable for direct applications in practical courses in theoretical chemistry and atomic physics, as well as for teaching advanced features of Excel in IT courses.

Author : John Leech
ISBN : 9781483159423
Genre : Mathematics
File Size : 20.92 MB
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Computational Problems in Abstract Algebra provides information pertinent to the application of computers to abstract algebra. This book discusses combinatorial problems dealing with things like generation of permutations, projective planes, orthogonal latin squares, graphs, difference sets, block designs, and Hadamard matrices. Comprised of 35 chapters, this book begins with an overview of the methods utilized in and results obtained by programs for the investigation of groups. This text then examines the method for establishing the order of a finite group defined by a set of relations satisfied by its generators. Other chapters describe the modification of the Todd–Coxeter coset enumeration process. This book discusses as well the difficulties that arise with multiplication and inverting programs, and of some ways to avoid or overcome them. The final chapter deals with the computational problems related to invariant factors in linear algebra. Mathematicians as well as students of algebra will find this book useful.

Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those results systematically. CQC has advanced polymer reaction engineering considerably for the past two decades. The book puts these advances into perspective. It also allows you to access the most up-to-date research and CQC methods applicable to polymerization reactions in a single volume. The content is rigorous yet accessible to graduate students as well as researchers who need a reference of state-of-the-art CQC methods with polymerization applications. Consolidates more than 10 years of theoretical polymerization reaction research currently scattered across journal articles Accessibly presents CQC methods applicable to polymerization reactions Provides researchers with a one-stop source of the latest theoretical developments in polymer reaction engineering

Author : Hermann Weyl
ISBN : 0486602699
Genre : Mathematics
File Size : 78.28 MB
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This landmark among mathematics texts applies group theory to quantum mechanics, first covering unitary geometry, quantum theory, groups and their representations, then applications themselves — rotation, Lorentz, permutation groups, symmetric permutation groups, and the algebra of symmetric transformations.

Symmetry is permeating our understanding of nature: Group theoretical methods of intrinsic interest to mathematics have expanded their applications from physics to chemistry and biology. The ICGTMP Colloquia maintain the communication among the many branches into which this endeavor has bloomed. Lie group and representation theory, special functions, foundations of quantum mechanics, and elementary particle, nuclear, atomic, and molecular physics are among the traditional subjects. More recent areas include supersymmetry, superstrings and quantum gravity, integrability, nonlinear systems and quantum chaos, semigroups, time asymmetry and resonances, condensed matter, and statistical physics. Topics such as linear and nonlinear optics, quantum computing, discrete systems, and signal analysis have only in the last few years become part of the group theorists' turf. In Group Theoretical Methods in Physics, readers will find both review contributions that distill the state of the art in a broad field, and articles pointed to specific problems, in many cases, preceding their formal publication in the journal literature.

Author : Z.B. Maksic
ISBN : 0080538525
Genre : Science
File Size : 34.77 MB
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Theory and experiment in chemistry today provide a wealth of data, but such data have no meaning unless they are correctly interpreted by sound and transparent physical models. Linus Pauling was a grandmaster in the modelling of molecular properties. Indeed, many of his models have served chemistry for decades and that has been his lasting legacy for chemists all over the world. The aim of this book is to put such simple models into the language of modern quantum chemistry, thus providing a deeper justification for many of Pauling's ideas and concepts. However, it should be stressed that many contributions to this work, written by some of the world's most prominent theoretical chemists, do not merely follow Pauling's footprints. By taking his example, they made bold leaps forward to overcome the limitations of the old models, thereby opening new scientific vistas. This book is an important contribution to the chemical literature. It is an almost obligatory textbook for postgraduate students and postdoctoral researchers in physical chemistry, chemical physics and advanced physical organic chemistry.

Author : Ahmed A. Hasanein
ISBN : 981022611X
Genre : Science
File Size : 61.72 MB
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An account, from first principles, of the methods of numerical quantum mechanics. Coverage encompasses formulations and fundamental postulates; the Hamiltonian and angular momentum operators; and approximation of the solutions of the Schroedinger equation

Author : Joseph J. W. McDouall
ISBN : 9781849736084
Genre : Science
File Size : 48.33 MB
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Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book. Dr McDouall has more than 25 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.