Ab initio calculation of the structures and properties of molecules
Author | : Clifford E. Dykstra |
Publisher | : |
Total Pages | : 275 |
Release | : 1988 |
Genre | : |
ISBN | : 9780444416995 |
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Author | : Clifford E. Dykstra |
Publisher | : |
Total Pages | : 275 |
Release | : 1988 |
Genre | : |
ISBN | : 9780444416995 |
Author | : Robert Mulliken |
Publisher | : Academic Press |
Total Pages | : 232 |
Release | : 1975-01-28 |
Genre | : Science |
ISBN | : |
Diatomic Molecules: Results of Ab Initio Calculations provides the results obtained from quantum-mechanical calculations on the electronic structure of diatomic molecules. This six-chapter text also discusses the related concepts of ab initio calculation methods. This book considers first the primary methods used in the computation of molecular wave functions and of related properties. This topic is followed by discussions on the linear combination of atomic orbital and linear combination of mixed atomic orbital approximations and basis sets; electronic population analysis; spectroscopic transition probabilities; and the nature of chemical bonding. The remaining chapters examine the features of various theories that become prominent when two or more electrons are present, or are important in hydrides or homopolar and heteropolar molecules. This text will be of great value to organic and inorganic chemists and physicists.
Author | : Dominik Marx |
Publisher | : Cambridge University Press |
Total Pages | : 503 |
Release | : 2009-04-30 |
Genre | : Science |
ISBN | : 1139477196 |
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Author | : J. Laane |
Publisher | : Springer Science & Business Media |
Total Pages | : 640 |
Release | : 2012-12-06 |
Genre | : Science |
ISBN | : 9401120749 |
From the beginnings of modern chemistry, molecular structure has been a lively area of research and speculation. For more than half a century spectroscopy and other methods have been available to characterize the structures and shapes of molecules, particularly those that are rigid. However, most molecules are at least to some degree non-rigid and this non-rigidity plays an important role in such diverse areas as biological activity, energy transfer, and chemical reactivity. In addition, the large-amplitude vibrations present in non-rigid molecules give rise to unusual low-energy vibrational level patterns which have a dramatic effect on the thermodynamic properties of these systems. Only in recent years has a coherent picture of the energetics and dynamics of the conformational changes inherent in non-rigid (and semi-rigid) molecules begun to emerge. Advances have been made in a number of different experimental areas: vibrational (infrared and Raman) spectroscopy, rotational (microwave) spectroscopy, electron diffraction, and, most recently, laser techniques probing both the ground and excited electronic states. Theoretically, the proliferation of powerful computers coupled with scientific insight has allowed both empirical and ab initio methods to increase our understanding of the forces responsible for the structures and energies of non-rigid systems. The development of theory (group theoretical methods and potential energy surfaces) to understand the unique characteristics of the spectra of these floppy molecules has also been necessary to reach our present level of understanding. The thirty chapters in this volume contributed by the key speakers at the Workshop are divided over the various areas. Both vibrational and rotational spectroscopy have been effective at determining the potential energy surfaces for non-rigid molecules, often in a complementary manner. Recent laser fluorescence work has extended these types of studies to electronic excited states. Electronic diffraction methods provide radial distribution functions from which both molecular structures and compositions of conformational mixtures can be found. Ab initio calculations have progressed substantially over the past few years, and, when carried out at a sufficiently high level, can accurately reproduce (or predict ahead of time) experimental findings. Much of the controversy of the ARW related to the question of when an ab initio is reliable. Since the computer programs are readily available, many poor calculations have been carried out. However, excellent results can be obtained from computations when properly done. A similar situation exists for experimental analyses. The complexities of non-rigid molecules are many, but major strides have been taken to understand their structures and conformational processes.
Author | : Anne-Marie Sapse |
Publisher | : Oxford University Press |
Total Pages | : 248 |
Release | : 1998-11-12 |
Genre | : Medical |
ISBN | : 0195356845 |
Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they are increasingly used to complement experimental results, saving significant amounts of lab time. Common applications include pharmaceutical research and development; for example, ab initio and semi-empirical methods are playing important roles in peptide investigations and in drug design. The opening chapters provide an introduction for the non-quantum chemist to the basic quantum chemistry methods, ab initio, semi-empirical, and density functionals, as well as to one of the main families of computer programs, the Gaussian series. The second part then describes current research which applies quantum chemistry methods to such biological systems as amino acids, peptides, and anti-cancer drugs. Throughout the authors seek to encourage biochemists to discover aspects of their own research which might benefit from computational work. They also show that the methods are accessible to researchers from a wide range of mathematical backgrounds. Combining concise introductions with practical advice, this volume will be an invaluable tool for research on biological systems.
Author | : Tamás Veszprémi |
Publisher | : Springer Science & Business Media |
Total Pages | : 381 |
Release | : 2012-12-06 |
Genre | : Science |
ISBN | : 1461541891 |
`Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.
Author | : Denise Barthomeuf |
Publisher | : Springer Science & Business Media |
Total Pages | : 424 |
Release | : 2013-03-08 |
Genre | : Science |
ISBN | : 146845787X |
Low dimensionality is a multifarious concept which applies to very diversified materials. Thus, examples of low-dimensional systems are structures with one or several layers, single lines or patterns of lines, and small clusters isolated or dispersed in solid systems. Such low dimensional features can be produced in a wide variety of materials systems with a broad spectrum of scientific and practical interests. These features, in turn, induce specific properties and, particularly, specific transport properties. In the case of zeolites, low dimensionality appears in the network of small-diameter pores of molecular size, extending in one, two or three di mensions, that these solids exhibit as a characteristic feature and which explains the term of "molecular sieves" currently used to name these ma terials. Indeed, a large number of industrial processes for separation of gases and liquids, and for catalysis are based upon the use of this low dimensional feature in zeolites. For instance, zeolites constitute the first class of catalysts employed allover the world. Because of the peculiarity and flexibility of their structure (and composition), zeolites can be adapted to suit many specific and diversified applications. For this reason, zeolites are presently the object of a large and fast-growing interest among chemists and chemical engineers.
Author | : Anthony K. Rappé |
Publisher | : University Science Books |
Total Pages | : 480 |
Release | : 1997-05-07 |
Genre | : Science |
ISBN | : 9780935702774 |
The remarkable breadth of modern molecular mechanics is covered in this textbook, developed for an undergraduate or first-time course on molecular mechanics. With applications ranging from drug design to homogeneous transition metal catalysis, the book implements a case-study approach designed to give readers exposure to the relevance and utility of molecular mechanics, as well as the opportunity to study a particular problem and its solution in depth.
Author | : Henry F. Schaefer |
Publisher | : Springer Science & Business Media |
Total Pages | : 476 |
Release | : 2013-06-29 |
Genre | : Science |
ISBN | : 1475708874 |
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.
Author | : Kenny B. Lipkowitz |
Publisher | : John Wiley & Sons |
Total Pages | : 475 |
Release | : 2005-05-06 |
Genre | : Science |
ISBN | : 0471720887 |
REVIEWS IN COMPUTATIONAL CHEMISTRY Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. TOPICS COVERED IN Volume 21 iNCLUDE AB INITIO QUANTUM SIMULATION IN SOLID STATE CHEMISTRY; MOLECULAR QUANTUM SIMILARITY; ENUMERATING MOLECULES; VARIABLE SELECTION; BIOMOLECULAR APPLICATIONS OF POISSON-BOLTZMANN METHODS; AND DATA SOURCES AND COMPUTATIONAL APPROACHES FOR GENERATING MODELS OF GENE REGULATORY NETWORKS. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." --JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." --JOURNAL OF THE AMERICAN CHEMICAL SOCIETY