Molecular Electronic-Structure Theory

Author: Trygve Helgaker,Poul Jorgensen,Jeppe Olsen

Publisher: John Wiley & Sons

ISBN: 1119019559

Category: Science

Page: 944

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Ab initio quantum chemistry has emerged as an important tool inchemical research and is appliced to a wide variety of problems inchemistry and molecular physics. Recent developments ofcomputational methods have enabled previously intractable chemicalproblems to be solved using rigorous quantum-mechanicalmethods. This is the first comprehensive, up-to-date and technical work tocover all the important aspects of modern molecularelectronic-structure theory. Topics covered in the bookinclude: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurationalself-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurationalstates * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, withapplications to moelcular equilibrium structure, atomizationenergies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use ofnumerical examples, designed to illustrate the strengths andweaknesses of each method treated. In addition, statements aboutthe usefulness and deficiencies of the various methods aresupported by actual examples, not just model calculations. Problemsand exercises are provided at the end of each chapter, completewith hints and solutions. This book is a must for researchers in the field of quantumchemistry as well as for nonspecialists who wish to acquire athorough understanding of ab initio molecular electronic-structuretheory and its applications to problems in chemistry and physics.It is also highly recommended for the teaching of graduates andadvanced undergraduates.
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Quantum Chemistry

The Development of Ab Initio Methods in Molecular Electronic Structure Theory

Author: Henry F. Schaefer III

Publisher: Courier Corporation

ISBN: 0486151417

Category: Science

Page: 176

View: 6804

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For each of 150 landmark papers in ab initio molecular electronic structure methods, the author provides a lucid commentary that focuses on methodology, rather than particular chemical problems. 1984 edition.
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Proceedings of MEST 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory

Author: N.A

Publisher: Academic Press

ISBN: 0124115594

Category: Science

Page: 312

View: 1703

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Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field and this volume focuses on the theory of heavy ion physics in medicine
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Methods of Electronic Structure Theory

Author: Henry F. Schaefer

Publisher: Springer Science & Business Media

ISBN: 1475708874

Category: Science

Page: 462

View: 2594

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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.
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Modern Electronic Structure Theory

Author: David Yarkony

Publisher: World Scientific

ISBN: 9789810229887

Category: Science

Page: 1462

View: 2480

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Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
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Perspectives in Electronic Structure Theory

Author: Roman F. Nalewajski

Publisher: Springer Science & Business Media

ISBN: 3642201792

Category: Science

Page: 720

View: 7486

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The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.
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Electronic Structure Calculations for Solids and Molecules

Theory and Computational Methods

Author: Jorge Kohanoff

Publisher: Cambridge University Press

ISBN: 1139453483

Category: Science

Page: N.A

View: 5408

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Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.
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Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems

Author: N.A

Publisher: Academic Press

ISBN: 0128130032

Category: Science

Page: 374

View: 1159

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Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems, Volume 76, the latest release in the Advances in Quantum Chemistry series presents work and reviews of current work in quantum chemistry (molecules), but also includes scattering from atoms and solid state work of interest in physics. Topics covered in this release include the Present Status of Selected Configuration Interaction with Truncation Energy Error, Recent Developments in Asymptotic Expansions from Numerical Analysis and Approximation Theory, The kinetic energy Pauli enhancement factor and its role in determining the shell structure of atoms and molecules, Numerical Hartree-Fock and Many-Body Calculations for Diatomic Molecules, and more. Provides reports on current work in molecular and atomic quantum mechanics Contains work reported by many of the best scientists in the field Presents the latest release in the Advances in Quantum Chemistry series
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