Read Books Online and Download eBooks, EPub, PDF, Mobi, Kindle, Text Full Free.
Ab Initio Determination Of Molecular Properties
Download Ab Initio Determination Of Molecular Properties full books in PDF, epub, and Kindle. Read online Ab Initio Determination Of Molecular Properties ebook anywhere anytime directly on your device. Fast Download speed and no annoying ads. We cannot guarantee that every ebooks is available!
Book Synopsis Ab Initio Determination of Molecular Properties, by : Alan Hinchliffe
Download or read book Ab Initio Determination of Molecular Properties, written by Alan Hinchliffe and published by CRC Press. This book was released on 1987 with total page 184 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational quantum chemistry was born in the mid 1960s, and had by the early 1980s achieved considerable status as a structural tool within chemistry. The field has now developed to the point where it has its own journals. However, a major change is taking place in that most consumers of computational quantum chemistry are now experimentalists, who want answers to questions of the type "What if.....?" This change has come about because of the dramatic fall in computer hardware costs, the ready availability of large molecular structure packages and the international collaboration between quantum chemists on a scale rarely witnessed in science. This book aims to show what can be done by computational chemistry, and what kind of reliance might be placed on the predictions. The vast majority of investigations are made at the 'ab initio self consistent field' level, and the results of such calculations occupy a prominent role in this book. However, the user has to be aware of the limitations of this model, and the effects upon electron correlation, etc are discussed. Anyone who is contemplating making use of the techniques of computational quantum chemistry to rationalise or predict chemical behaviour will find this unique book of tremendous use.
Book Synopsis AB Initio Calculation of the Structures and Properties of Molecules by : Clifford E. Dykstra
Download or read book AB Initio Calculation of the Structures and Properties of Molecules written by Clifford E. Dykstra and published by Elsevier Publishing Company. This book was released on 1988 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is intended as a guide to the ab initio calculation of molecular structure and properties. It provides the necessary working information to enable the non-specialist to use and understand electronic structure methods and related computing technology, despite the high level of sophistication of quantum chemical methods. The initial chapters define and outline theoretical concepts, methods and computational approaches. Descriptive information and definitions of the terminology are given first; more detailed and mathematical explanations follow. These first chapters thus provide the background information needed to use the extensive literature of ab initio electronic structure theory. The next chapter first provides an overview of the technical issues relating to molecular properties, and then gives a rather detailed but general development. The latter part of this chapter is mainly intended for those first encountering the methodologies of properties determination and intending to pursue further developments. The other chapters provide reviews of calculations in the literature and assessments of factors influencing accuracy. The book is particularly useful to those who need a working understanding of ab initio calculations and well-suited to graduate students and researchers in computational and theoretical chemistry, researchers in electronic structure, spectroscopists and organic chemists.
Book Synopsis Ab Initio Calculation of Molecular Properties by : K. Somasundram
Download or read book Ab Initio Calculation of Molecular Properties written by K. Somasundram and published by . This book was released on 1986 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials by : Cesare Pisani
Download or read book Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials written by Cesare Pisani and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 331 pages. Available in PDF, EPUB and Kindle. Book excerpt: A number of general-purpose, reasonably accurate and well-tested ab-initio codes for crystals are discussed in this book. The aim is to expand competence of their application in material sciences and solid-state physics. The book addresses particularly readers with a general knowledge in quantum chemistry and intends to give a deeper insight into the special algorithms and computational techniques in ab-initio computer codes for crystals. Three different programs which are available to all interested potential users on request are presented.
Book Synopsis Compendium of Ab Initio Calculations of Molecular Energies and Properties by : Morris Krauss
Download or read book Compendium of Ab Initio Calculations of Molecular Energies and Properties written by Morris Krauss and published by . This book was released on 1967 with total page 156 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules by : R.J. Bartlett
Download or read book Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules written by R.J. Bartlett and published by Springer Science & Business Media. This book was released on 1985-10-31 with total page 530 pages. Available in PDF, EPUB and Kindle. Book excerpt: At the American Chemical Society meeting in Philadelphia, Pennsylvania, U.S.A., a symposium was organized entitled, "Comparison of Ab Initio Quantum Chemistry with Experiment: State-of-the-Art." The intent of the symposium was to bring together forefront experimen talists, who perform the types of clean, penetrating experiments that are amenable to thorough theoretical analysis, with inventive theore ticians who have developed high accuracy ab initio methods that are capable of competing favorably with experiment, to assess the current applicability of theoretical methods in chemistry. Contributions from many of those speakers (see Appendix A) plus others selected for their expertise in the subject are contained in this volume. Such a book is especially timely, since with the recent develop ment of new, more accurate and powerful ab initio methods coupled with the exceptional progress achieved in computational equipment, ab initio quantum chemistry is now often able to offer a third voice to resolve experimental discrepancies, assist essentially in the interpre tation of experiments, and frequently, provide quantitatively accurate results for molecular properties that are not available from experiment.
Book Synopsis Density Functional and Ab Initio Analysis of Molecular Properties by : Dariush Habibollahzadeh
Download or read book Density Functional and Ab Initio Analysis of Molecular Properties written by Dariush Habibollahzadeh and published by . This book was released on 1993 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Ab Initio Molecular Dynamics by : Dominik Marx
Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Analysis of Intermolecular Interactions Using Calculated Molecular Properties by : Nils Tore Brinck
Download or read book Analysis of Intermolecular Interactions Using Calculated Molecular Properties written by Nils Tore Brinck and published by . This book was released on 1993 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules by : R.J. Bartlett
Download or read book Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules written by R.J. Bartlett and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 512 pages. Available in PDF, EPUB and Kindle. Book excerpt: At the American Chemical Society meeting in Philadelphia, Pennsylvania, U.S.A., a symposium was organized entitled, "Comparison of Ab Initio Quantum Chemistry with Experiment: State-of-the-Art." The intent of the symposium was to bring together forefront experimen talists, who perform the types of clean, penetrating experiments that are amenable to thorough theoretical analysis, with inventive theore ticians who have developed high accuracy ab initio methods that are capable of competing favorably with experiment, to assess the current applicability of theoretical methods in chemistry. Contributions from many of those speakers (see Appendix A) plus others selected for their expertise in the subject are contained in this volume. Such a book is especially timely, since with the recent develop ment of new, more accurate and powerful ab initio methods coupled with the exceptional progress achieved in computational equipment, ab initio quantum chemistry is now often able to offer a third voice to resolve experimental discrepancies, assist essentially in the interpre tation of experiments, and frequently, provide quantitatively accurate results for molecular properties that are not available from experiment.
Book Synopsis Diatomic Molecules by : Robert Mulliken
Download or read book Diatomic Molecules written by Robert Mulliken and published by Elsevier. This book was released on 2012-12-02 with total page 214 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Ab Initio Molecular Dynamics by : Dominik Marx
Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2010-01-29 with total page 578 pages. Available in PDF, EPUB and Kindle. Book excerpt: Focusing on a breakthrough combination methodology, this handbook and ready reference is the first book to collect and present all facets of the important Car-Parrinello approach. Clearly divided into three sections, the text covers basic and advanced techniques, before finishing with applications. A must-have for all computational researchers and producers of pharmaceuticals and other complex molecules.
Book Synopsis Computation of Molecular Properties at the Ab Initio Limit by : Berhane Temelso
Download or read book Computation of Molecular Properties at the Ab Initio Limit written by Berhane Temelso and published by . This book was released on 2007 with total page 176 pages. Available in PDF, EPUB and Kindle. Book excerpt: The accuracy of a quantum chemical calculation inherently depends on the ability to account for the completeness of the one- and n-particle spaces. The size of the basis set used can be systematically increased until it reaches the complete one-particle basis set limit (CBS) while the n-particle space approaches its exact full configuration interaction (FCI) limit by following a hierarchy of electron correlation methods developed over the last seventy years. If extremely high accuracy is desired, properly correcting for very small effects such as those resulting the Born-Oppenheimer approximation and the neglect of relativistic effects becomes indispensable. For a series of chemically interesting and challenging systems, we identify the limits of conventional approaches and use state-of-the-art quantum chemical methods along with large basis sets to get the "right answer for the right reasons." First, we quantify the importance of small effects that are ignored in conventional quantum chemical calculations and manage to achieve spectroscopic accuracy (agreement of 1 cm-1 or less with experimental harmonic vibrational frequencies) for BH, CH+ and NH. We then definitively resolve the global minimum structure for Li6, Li+6 , and Li-6 using high accuracy calculations of the binding energies, ionization potentials, electron affinities and vertical excitation spectra for the competing isomers. The same rigorous approach is used to study a series of hydrogen transfer reactions and validate the necessary parameters for the hydrogen abstraction and donation steps in the mechanosynthesis of diamondoids. Finally, in an effort to overcome the steep computational scaling of most high-level methods, a new hybrid methodology which scales as O (N5) but performs comparably to O (N6) methods is benchmarked for its performance in the equilibrium and dissociation regimes.
Book Synopsis Molecular Properties from Ab Initio Quantum Mechanics by : Bryan David Marten
Download or read book Molecular Properties from Ab Initio Quantum Mechanics written by Bryan David Marten and published by . This book was released on 1995 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Polyatomic Molecules by : Robert S. Mulliken
Download or read book Polyatomic Molecules written by Robert S. Mulliken and published by Elsevier. This book was released on 2012-12-02 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polyatomic Molecules: Results of Ab Initio Calculations describes the symmetry of polyatomic molecules in ground states. This book contains 12 chapters that also cover the excited and ionized states of these molecules. The opening chapter describes the nature of the various ab initio computational methods. The subsequent four chapters deal with the three-atom systems, differing with respect to the number of hydrogen atoms in the molecules. These chapters also discuss the reaction surfaces of these systems. These topics are followed by discussions on the molecules whose ground states belong to relatively high, little or no symmetry groups. The concluding chapters explore the inorganic and relatively large organic molecules. These chapters also examine the ab initio calculations of molecular compounds and complexes, as well as hydrogen bonding and ion hydration. This text will be of great value to organic and inorganic chemists and physicists.
Book Synopsis Ab Initio Valence Calculations in Chemistry by : D. B. Cook
Download or read book Ab Initio Valence Calculations in Chemistry written by D. B. Cook and published by Butterworth-Heinemann. This book was released on 2013-10-22 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinger equation to solve the electronic structure of molecular systems. This discussion is followed by two chapters that describe the chemical and mathematical nature of orbital theories in quantum chemistry. Two general ways of using chemical and physical information in looking for approximate solutions of the Schrödinger equation are highlighted: model approximations and numerical approximations. Attention then turns to atomic orbitals as the basis of a description of molecular electronic structure; practical molecular wave functions; and a general strategy for performing molecular valence calculations. The final chapter examines the nature of the valence electronic structure by using invariance with respect to transformations among the occupied molecular orbitals and among the atomic orbitals. This text will be of interest to students and practitioners of chemistry, biochemistry, and quantum mechanics.
Book Synopsis AB Initio Valence Bond Calculations of the Total Energy and Some Molecular Properties of the Water Molecule in the Ground State and Some Excited States by : Govel Erol Menger
Download or read book AB Initio Valence Bond Calculations of the Total Energy and Some Molecular Properties of the Water Molecule in the Ground State and Some Excited States written by Govel Erol Menger and published by . This book was released on 1981 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt:
