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Electronic Structure Of Molecules
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Book Synopsis Molecular Electronic-Structure Theory by : Trygve Helgaker
Download or read book Molecular Electronic-Structure Theory written by Trygve Helgaker and published by John Wiley & Sons. This book was released on 2014-08-11 with total page 949 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.
Download or read book Chemistry 2e written by Paul Flowers and published by . This book was released on 2019-02-14 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry 2e is designed to meet the scope and sequence requirements of the two-semester general chemistry course. The textbook provides an important opportunity for students to learn the core concepts of chemistry and understand how those concepts apply to their lives and the world around them. The book also includes a number of innovative features, including interactive exercises and real-world applications, designed to enhance student learning. The second edition has been revised to incorporate clearer, more current, and more dynamic explanations, while maintaining the same organization as the first edition. Substantial improvements have been made in the figures, illustrations, and example exercises that support the text narrative. Changes made in Chemistry 2e are described in the preface to help instructors transition to the second edition.
Book Synopsis Electronic Structure of Molecules by : Raymond Daudel
Download or read book Electronic Structure of Molecules written by Raymond Daudel and published by Elsevier. This book was released on 2013-10-22 with total page 242 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic Structure of Molecules: Diatomic Molecules, Small Molecules, Saturated Hydrocarbons, Conjugated Molecules, Molecules of Biochemical Interest focuses on the study of the electronic structure of molecules and associated molecular properties. The publication first offers information on hydrogen ion-molecule and various kinds of molecular orbitals and helium atom and hydrogen molecule. Discussions focus on the method of linear combinations of atomic orbitals, method of the united atoms, and remarks on helium atom and hydrogen molecule. The text then elaborates on diatomic molecules and general problems in the structure of molecules. The book touches on molecules containing only cores and simple bonds and small molecules formed by simple bonds and unshared electrons. Topics include alicyclic paraffins and the idea of a simple bond, methane, molecules of ammonia and water in their equilibrium configurations, and relationship between electronic structure and the position of nuclei. The publication is a valuable source material for readers interested in the electronic structure of molecules.
Book Synopsis Electronic Structure Calculations for Solids and Molecules by : Jorge Kohanoff
Download or read book Electronic Structure Calculations for Solids and Molecules written by Jorge Kohanoff and published by Cambridge University Press. This book was released on 2006-06-29 with total page 339 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis An Introduction to the Electronic Structure of Atoms and Molecules by : Richard F. W. Bader
Download or read book An Introduction to the Electronic Structure of Atoms and Molecules written by Richard F. W. Bader and published by . This book was released on 1970 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: For the beginning student of chemistry without the necessary mathematical background for a rigorous study of quantum mechanics.
Book Synopsis Electronic Structure of Quantum Confined Atoms and Molecules by : K.D. Sen
Download or read book Electronic Structure of Quantum Confined Atoms and Molecules written by K.D. Sen and published by Springer. This book was released on 2014-09-19 with total page 253 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present volume is a collection of review articles highlighting the fundamental advances made in this area by the internationally acclaimed research groups , most of them being pioneers themselves and coming together for the first time.
Book Synopsis Methods of Electronic Structure Theory by : Henry F. Schaefer
Download or read book Methods of Electronic Structure Theory written by Henry F. Schaefer and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 476 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Electronic Structure of Atoms by : Amin Elsersawi
Download or read book Electronic Structure of Atoms written by Amin Elsersawi and published by AuthorHouse. This book was released on 2013-02-12 with total page 224 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book presents the quantum theory of the electronic structure of atoms and focuses on the electronic structures and reactivity of atoms and molecules. It shows how to draw molecules such as the oxygen and water to far more complex molecules, using molecular orbital theory, and hybridization of orbitals. It gives quite clear picture of molecular polarity, together with symmetrical and unsymmetrical distribution of an atom or molecule when developing a temporary (instantaneous) dipole. The book provides a clear and comprehensive summary of oxidative and reductive processes. Electronegativity on oxidation and reduction is also introduced. Examples are provided. It enables the reader to master the principles and applications of organic functional groups. Readers will find information quickly and easily about alkanes, alkenes, alkynes and arenes. Bonding with p and s is also introduced. It explains the fundamental principles of nomenclature methods, using IUPAC (International Union of Pure and Applied Chemistry) and enables the reader to apply it accurately and with confidence. The book is replete with examples for guidance and there are extensive and complicated figures to direct the reader to nomenclature quickly. It gives hands-on chemistry activities with real-life functions. It provides clear and thorough understanding of carbohydrates, polysaccharides, starch and glycogen, cellulose and chitin, nucleotide, nitrogenous hydroxyl and phosphate, lipids, protein, ester, lipoprotein, glycolipid, steroid, mucin, etc. it is a useful reference for health professionals, practicing physicists, chemists, and materials scientists.
Book Synopsis Electronic Structure and the Properties of Solids by : Walter A. Harrison
Download or read book Electronic Structure and the Properties of Solids written by Walter A. Harrison and published by Courier Corporation. This book was released on 2012-03-08 with total page 610 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text offers basic understanding of the electronic structure of covalent and ionic solids, simple metals, transition metals and their compounds; also explains how to calculate dielectric, conducting, bonding properties.
Book Synopsis Modern Quantum Chemistry by : Attila Szabo
Download or read book Modern Quantum Chemistry written by Attila Szabo and published by Courier Corporation. This book was released on 2012-06-08 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Book Synopsis Perspectives in Electronic Structure Theory by : Roman F. Nalewajski
Download or read book Perspectives in Electronic Structure Theory written by Roman F. Nalewajski and published by Springer Science & Business Media. This book was released on 2012-03-26 with total page 727 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Methods of Electronic-Structure Calculations by : Michael Springborg
Download or read book Methods of Electronic-Structure Calculations written by Michael Springborg and published by Wiley. This book was released on 2000-07-26 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic-structure calculations of the properties of specific materials have become increasingly important over the last 30 years. Although several books on the subject have been published, it is rare to find one that covers in detail both the traditional quantum chemistry and the solid-state physics methods of electronic-structure calculations. This title bridges that gap, focusing equally on both types of method, including density-functional and Hartree-Fock-based approaches. The book is aimed at final-year undergraduate and postgraduate students of both chemistry and of physics. It describes in detail the fundamentals behind the various methods that are used in calculating electronic properties of materials, and that to some extent are commercially available. It should also be of interest to professional scientists working in related theoretical or experimental fields.
Book Synopsis Electronic Structure of Organic Semiconductors by : Luís Alcácer
Download or read book Electronic Structure of Organic Semiconductors written by Luís Alcácer and published by Morgan & Claypool Publishers. This book was released on 2018-12-07 with total page 135 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written in the perspective of an experimental chemist, this book puts together some fundamentals from chemistry, solid state physics and quantum chemistry, to help with understanding and predicting the electronic and optical properties of organic semiconductors, both polymers and small molecules. The text is intended to assist graduate students and researchers in the field of organic electronics to use theory to design more efficient materials for organic electronic devices such as organic solar cells, light emitting diodes and field effect transistors. After addressing some basic topics in solid state physics, a comprehensive introduction to molecular orbitals and band theory leads to a description of computational methods based on Hartree-Fock and density functional theory (DFT), for predicting geometry conformations, frontier levels and energy band structures. Topological defects and transport and optical properties are then addressed, and one of the most commonly used transparent conducting polymers, PEDOT:PSS, is described in some detail as a case study.
Book Synopsis Electron Correlation in Molecules by : S. Wilson
Download or read book Electron Correlation in Molecules written by S. Wilson and published by Courier Corporation. This book was released on 2014-07-01 with total page 305 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electron correlation effects are of vital significance to the calculation of potential energy curves and surfaces, the study of molecular excitation processes, and in the theory of electron-molecule scattering. This text describes methods for addressing one of theoretical chemistry's central problems, the study of electron correlation effects in molecules. Although the energy associated with electron correlation is a small fraction of the total energy of an atom or molecule, it is of the same order of magnitude as most energies of chemical interest. If the solution of quantum mechanical equations from first principles is to provide an accurate quantitative prediction, reliable techniques for the theoretical determination of the effect of electron correlation on molecular properties are therefore important. To that end, this text explores molecular electronic structure, independent electron models, electron correlation, the linked diagram theorem, group theoretical aspects, the algebraic approximation, and truncation of expansions for expectation values.
Book Synopsis Relativistic Electronic Structure Theory by :
Download or read book Relativistic Electronic Structure Theory written by and published by Elsevier. This book was released on 2004-03-05 with total page 804 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory whereas Part 2 covers more of the applications side. This volume opens with a section on the Chemistry of the Superheavy Elements and contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations Including QED, Parity-Violation Effects in Molecules, Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules, Two-Component Relativistic Effective Core Potential Calculations for Molecules, Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters, Relativistic Pseudopotential Calculations for Electronic Excited States, Relativistic Effects on NMR Chemical Shifts, Relativistic Density Functional Calculations on Small Molecules, Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory, and Relativistic Solid State Calculations. - Comprehensive publication which focuses on new developments in relativistic quantum electronic structure theory - Many leaders from the field of theoretical chemistry have contributed to the TCC series - Will no doubt become a standard text for scientists in this field.
Book Synopsis Electronic Structure Calculations on Graphics Processing Units by : Ross C. Walker
Download or read book Electronic Structure Calculations on Graphics Processing Units written by Ross C. Walker and published by John Wiley & Sons. This book was released on 2016-02-16 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics provides an overview of computing on graphics processing units (GPUs), a brief introduction to GPU programming, and the latest examples of code developments and applications for the most widely used electronic structure methods. The book covers all commonly used basis sets including localized Gaussian and Slater type basis functions, plane waves, wavelets and real-space grid-based approaches. The chapters expose details on the calculation of two-electron integrals, exchange-correlation quadrature, Fock matrix formation, solution of the self-consistent field equations, calculation of nuclear gradients to obtain forces, and methods to treat excited states within DFT. Other chapters focus on semiempirical and correlated wave function methods including density fitted second order Møller-Plesset perturbation theory and both iterative and perturbative single- and multireference coupled cluster methods. Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics presents an accessible overview of the field for graduate students and senior researchers of theoretical and computational chemistry, condensed matter physics and materials science, as well as software developers looking for an entry point into the realm of GPU and hybrid GPU/CPU programming for electronic structure calculations.
Book Synopsis The electronic structure of molecules : a new approach by : John Wilfrid Linnett
Download or read book The electronic structure of molecules : a new approach written by John Wilfrid Linnett and published by . This book was released on 1966 with total page 167 pages. Available in PDF, EPUB and Kindle. Book excerpt:
