Download or read book Introduction to the Electron Theory of Small Molecules written by Andrew Crowther Hurley and published by . This book was released on 1976 with total page 348 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Electron Correlation in Small Molecules written by Andrew Crowther Hurley and published by . This book was released on 1976 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Electrons in Molecules written by Jean-Pierre Launay and published by Oxford University Press, USA. This book was released on 2014 with total page 511 pages. Available in PDF, EPUB and Kindle. Book excerpt: The purpose of this book is to provide the reader with essential keys to a unified understanding of the rapidly expanding field of molecular materials and devices: electronic structures and bonding, magnetic, electrical and photo-physical properties, and the mastering of electrons in molecular electronics. Chemists will discover how basic quantum concepts allow us to understand the relations between structures, electronic structures, and properties of molecular entities and assemblies, and to design new molecules and materials. Physicists and engineers will realize how the molecular world fits in with their need for systems flexible enough to check theories or provide original solutions to exciting new scientific and technological challenges. The non-specialist will find out how molecules behave in electronics at the most minute, sub-nanosize level. The comprehensive overview provided in this book is unique and will benefit undergraduate and graduate students in chemistry, materials science, and engineering, as well as researchers wanting a simple introduction to the world of molecular materials.

Download or read book The electron theory A popular introduction to the new theory of written by Edmund Edward Fournier d'Albe and published by . This book was released on 1909 with total page 366 pages. Available in PDF, EPUB and Kindle. Book excerpt:

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.

Download or read book Selected Topics on the Electronic Structure of Small Molecules written by William Clarence Swope and published by . This book was released on 1979 with total page 158 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book The Quantum Theory of Atoms in Molecules written by Chérif F. Matta and published by John Wiley & Sons. This book was released on 2007-04-09 with total page 567 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design. The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.

Download or read book Applications of Electronic Structure Theory written by Henry Schaefer and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes deal with the quantum theory of the electronic structure of ab initio is the notion that approximate solutions molecules. Implicit in the term of Schrodinger'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 a sense, 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 developing new theoretical and computational methods and models. Henry F. Schaefer vii Contents Contents of Volume 3 xv Chapter 1. A Priori Geometry Predictions 1. A. Pople 1. Introduction . . . . . . . . . . . . . . . . . . . 1 2. Equilibrium Geometries by Hartree-Fock Theory 2 2. 1. Restricted and Unrestricted Hartree-Fock Theories 2 2. 2. Basis Sets for Hartree-Fock Studies . . . . . 4 2. 3. Hartree-Fock Structures for Small Molecules . 6 2. 4. Hartree-Fock Structures for Larger Molecules 12 3. Equilibrium Geometries with Correlation . . 18 4. Predictive Structures for Radicals and Cations 20 5. Conclusions 23 References 24 Chapter 2. Barriers to Rotation and Inversion Philip W. Payne and Leland C.

Download or read book Lecture Notes in Quantum Chemistry written by Björn O. Roos and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 417 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Quantum Chemistry" is the course material of a European Summer School in Quantum Chemistry, organized by Bj|rn O. Roos. It consists of lectures by outstanding scientists who participate in the education of students and young scientists. The book has a wider appeal as additional reading for University courses. Contents: P.-A. Malmquist: Mathematical Tools in Quantum Chemistry J. Olsen: The Method of Second Quantization P.R. Taylor: Molecular Symmetry and Quantum Chemistry B.O. Roos: The Multiconfigurational (MC) Self-Consistent Field (SCF) Theory P.E.M. Siegbahn: The Configuration Interaction Method T. Helgaker: Optimization of Minima and Saddle Points P.R. Taylor: Accurate Calculations and Calibration U. Wahlgren: Effective Core Potential Method

Download or read book The Electron Theory written by Edmund Edward Fournier d'Albe and published by . This book was released on 1909 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Atomic and Molecular Spectroscopy written by Sune Svanberg and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 601 pages. Available in PDF, EPUB and Kindle. Book excerpt: A wide-ranging review of modern spectroscopic techniques such as X-ray, photoelectron, optical and laser spectroscopy, and related techniques. The book focuses on physical principles and the impact of spectroscopy on our understanding of the building blocks of matter, while examining applications to chemical analysis, photochemistry, surface characterization, environmental and medical diagnostics, remote sensing, and astrophysics. This Third Edition includes the most up-to-date developments.

Download or read book Spectra and Dynamics of Small Molecules written by Robert W. Field and published by Springer. This book was released on 2015-04-14 with total page 162 pages. Available in PDF, EPUB and Kindle. Book excerpt: These seven lectures are intended to serve as an introduction for beginning graduate students to the spectra of small molecules. The author succeeds in illustrating the concepts by using language and metaphors that capture and elegantly convey simple insights into dynamics that lie beyond archival molecular constants. The lectures can simultaneously be viewed as a collection of interlocking special topics that have fascinated the author and his students over the years. Though neither a textbook nor a scholarly monograph, the book provides an illuminating perspective that will benefit students and researchers alike.

Download or read book Quantum Mechanics in Chemistry written by Melvin W. Hanna and published by Addison Wesley Longman. This book was released on 1969 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: Includes bibliographical references.

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.

Download or read book Computational Chemistry written by Errol Lewars and published by Springer Science & Business Media. This book was released on 2003-03-31 with total page 490 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

Download or read book Molecular Physics written by Wolfgang Demtröder and published by John Wiley & Sons. This book was released on 2008-09-26 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: The richly illustrated book comprehensively explains the important principles of diatomic and polyatomic molecules and their spectra in two separate, distinct parts. The first part concentrates on the theoretical aspects of molecular physics, such as the vibration, rotation, electronic states, potential curves, and spectra of molecules. The different methods of approximation for the calculation of electronic wave functions and their energy are also covered. The introduction of basics terms used in group theory and their meaning in molecular physics enables an elegant description of polyatomic molecules and their symmetries. Molecular spectra and the dynamic processes involved in their excited states are given its own chapter. The theoretical part then concludes with a discussion of the field of Van der Waals molecules and clusters. The second part is devoted entirely to experimental techniques, such as laser, Fourier, NMR, and ESR spectroscopies, used in the fields of physics, chemistry, biology, and material science. Time-resolved measurements and the influence of chemical reactions by coherent controls are also treated. A list of general textbooks and specialized literature is provided for further reading. With specific examples, definitions, and notes integrated within the text to aid understanding, this is suitable for undergraduates and graduates in physics and chemistry with a knowledge of atomic physics and familiar with the basics of quantum mechanics.

Download or read book Introduction to the Electron Theory of Metals written by Uichiro Mizutani and published by Cambridge University Press. This book was released on 2001-06-14 with total page 610 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electron theory of metals textbook for advanced undergraduate students of condensed-matter physics and related disciplines.