COMPUTATIONAL QUANTUM CHEMISTRY II THE GROUP THEORY CALCULATOR 2

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Author : Charles M. Quinn
ISBN : 0080455204
Genre : Science
File Size : 35.76 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 : 87.16 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.

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 : Stephen Wilson
ISBN : 9781461307112
Genre : Science
File Size : 28.10 MB
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Thisvolume isdevotedtomethodsfor thestudyoftheeffectsofrelativity on theelectronicstructure ofatomsand molecules. The accurate descrip tionofrelativisticeffectsinheavyatomshaslongbeenrecognizedasoneof the central problems ofatomic physics. Contemporary relativistic atomic structure calculations can be performed almost routinely. Recent years have seen agrowinginterestin thestudyoftheeffects ofrelativityon the structureofmolecules. Even for molecularsystemscontainingatoms from thesecondrowoftheperiodictable theenergyassociatedwith relativistic effects is often larger than that arising from electron correlation. For moleculescontainingheavieratoms relativistic effects become increasingly important, andforsystemscontainingveryheavyatomsrelativityisknown todominatemanychemicalproperties. In this volum, one of the pioneers of relativistic atomic structure calculations, Ian P. Grant, providesadetailedsurveyofthecomputational techniquesemployedincontemporarystudiesoftheeffectsofrelativityon atomicstructure. Thisisanareaofresearchinwhichcalculationscanoften lead to a particularly impressive degreeofagreement between theoryand experiment. Furthermore, theseatomicstudies haveprovided manyofthe foundations of a fully relativistic quantum chemistry. However, the spherical symmetry ofatoms allows significantsimplificationsto bemade in their quantum mechanical treatment, simplifications which are not possibleinstudiesofmolecules. Inparticular, as is wellknown from non relativistictheoriesofmolecularelectronicstructure, itisalmostobligatory to invoke the algebraic approximation in molecular work and use finite basis set expansions. The problem of describing relativistic effects in molecules is addressed in Chapter2 by Stephen Wilson. This chapter is devotedtoab initiorelativisticmolecularstructurecalculationsinwhichall electrons are explicitly considered. The problem of induding relativistic effects in molecular studies is also addressed in Chapters3 and 4. In Chapter 3, Odd Gropen describes the use of relativistic effective core ix x Preface potentials in calculations on molecular systems involving heavy atoms. This approach can lead to more tractable algorithms than the methods described in Chapter2 and thus significantly extends the range of applications. The use of semiempirical methods has yielded a wealth of informationabouttheinfluenceofrelativityonthechemistryoftheheavier elements. Thisimportantarea is reviewed inChapter4 by Pekka Pyykk6. Finally, inChapter5, Harry M."

Author : Markus Reiher
ISBN : 9783527627493
Genre : Science
File Size : 45.5 MB
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Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From the contents: * Fundamentals * Relativistic Theory of a Free Electron: Dirac's Equation * Dirac Theory of a Single Electron in a Central Potential * Many-Electron Theory I: Quantum Electrodynamics * Many-Electron Theory II: Dirac-Hartree-Fock Theory * Elimination of the Small Component * Unitary Transformation Schemes * Relativistic Density Functional Theory * Physical Observables and Molecular Properties * Interpretive Approach to Relativistic Quantum Chemistry From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists.

Author : Charles M. Quinn
ISBN : 0080488536
Genre : Science
File Size : 39.69 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 : Robert A. Evarestov
ISBN : 9783642303562
Genre : Science
File Size : 36.73 MB
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Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid â€“state physics and real-space quantum chemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. In the second edition two new chapters are added in the application part II of the book. Chapter 12 deals with the recent LCAO calculations and illustrates the efficiency of the scalar-relativistic LCAO method for solids, containing heavy atoms. Chapter 13 deals with the symmetry properties and the recent applications of LCAO method to inorganic nanotubes. New material is added to chapter 9 devoted to LCAO calculations of perfect-crystal properties. The possibilities of LCAO method for calculation of the high-frequency dielectric constants of crystals and the description of phase transitions in solids are discussed. The efficiency of LCAO method in the quantum-mechanics-molecular dynamics approach to the interpretation of x-ray absorption and EXAFS spectra is illustrated. A new section is devoted to recent LCAO calculations of electronic, vibrational and magnetic properties of tungstates MeWO4 (Me: Fe,Co,Ni,Cu,Zn,Cd).

Author : Michael Springborg
ISBN : 9781847550750
Genre : Reference
File Size : 24.6 MB
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Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules and materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature, incorporating sufficient historical perspectives for the non-specialist to gain an understanding.

The four-volume set LNCS 2657, LNCS 2658, LNCS 2659, and LNCS 2660 constitutes the refereed proceedings of the Third International Conference on Computational Science, ICCS 2003, held concurrently in Melbourne, Australia and in St. Petersburg, Russia in June 2003. The four volumes present more than 460 reviewed contributed and invited papers and span the whole range of computational science, from foundational issues in computer science and algorithmic mathematics to advanced applications in virtually all application fields making use of computational techniques. These proceedings give a unique account of recent results in the field.

Leading-edge research groups in the field of scientific computing present their outstanding projects using the High Performance Computer in Bavaria (HLRB), Hitachi SR8000-F1, one of the top-level supercomputers for academic research in Germany. The projects address modelling and simulation in the disciplines Biosciences, Chemistry, Chemical Physics, Solid-State Physics, High-Energy Physics, Astrophysics, Geophysics, Computational Fluid Dynamics, and Computer Science. The authors describe their scientific background, their resource requirements with respect to top-level supercomputers, and their methods for efficient utilization of the costly high-performance computing power. Contributions of interdisciplinary research projects that have been supported by the Competence Network for Scientific High Performance Computing in Bavaria (KONWIHR) complete the broad range of supercomputer research and applications covered by this volume.