Search results for: quantum-chemistry

Quantum Chemistry

Author : Donald A. McQuarrie
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The biggest change in the years since the first edition is the proliferation of computational chemistry programs that calculate molecular properties. McQuarrie presents step-by-step SCF calculations of a helium atom and a hydrogen molecule, in addition to including the Hartree-Fock method and post-Hartree-Fock methods.

Quantum Chemistry

Author : Henry F. Schaefer III
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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.

Elementary Quantum Chemistry

Author : Frank L. Pilar
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Useful introductory course and reference covers origins of quantum theory, Schrödinger wave equation, quantum mechanics of simple systems, electron spin, quantum states of atoms, Hartree-Fock self-consistent field method, more. 1990 edition.

Quantum Chemistry

Author : R.K. Prasad
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Quantum Chemistry

Author : John Lowe
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Quantum Chemistry covers the basic principles, methods, and results of quantum chemistry, providing insights on electron behavior. This book is organized into 14 chapters that focus on ground state molecular orbital theory. After briefly dealing with some of the concepts of classical physics, the book goes on describing some simple but important particle systems. It then examines several systems with discontinuous potential energies, such as the simple harmonic oscillator and the hydrogen-like ion system. A chapter presents a set of postulates and theorems that form the formal foundation of quantum mechanics. Considerable chapters are devoted to various quantum chemical methods, as well as their basic features and application to molecular orbital evaluation. These methods include Huckel molecular orbital, variation, linear variation, extended Huckel, and SCF-LCAO-MO. The concluding chapters deal with the development of theories for molecular orbital, including time-independent Rayleigh-Schrodinger perturbation, group, and qualitative molecular orbital theories. Supplemental texts of the more complicated derivations or proofs and problems encountered in quantum chemistry are also provided. This book is an introductory text intended for organic, inorganic, and physical chemists, as well as for graduate and undergraduate students.

Quantum Chemistry

Author : David B Cook
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This book is a presentation of a qualitative theory of chemical bonding, stressing the physical processes which occur on bond formation. It differs from most (if not all) other books in that it does not seek to “rationalise” the phenomena of bonding by a series of mnemonic rules. A principal feature is a unified and consistent treatment across all types of bonding in organic, inorganic, and physical chemistry. Each chapter has an Assignment Section containing “problems” which might be usefully attempted to improve the understanding of the new material in that chapter. The new edition has had several appendices added which give support to concepts which, if included in the main text, would have hindered the main thrust of the presentation. These new appendices are an attempt to clarify oversights and errors which have been tacitly ignored and which have now become part of the conventional wisdom.

Quantum Chemistry

Author : Hinne Hettema
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Chemical physics is presently a very active field, where theoretical computation and accurate experimentation have led to a host of exciting new results. Among these are the possibility of state-to-state reactive scattering, the insights in non-adiabatic chemistry, and, from the computational perspective, the use of explicitly correlated functions in quantum chemistry. Many of these present-day developments use ideas, derivations and results that were obtained in the very early days of quantum theory, in the 1920s and 1930s. Much of this material is hard to study for readers not familiar with German. This volume presents English translations of some of the most important papers. The choice of material is made with the relevance to present-day researchers in mind. Included are seminal papers by M. Born and J.R. Oppenheimer, J. von Neurmann and E. Wigner, E.A. Hylleraas, F. London, F. Hund, H.A. Kramers, R. de L. Kronig and F. Huckel, among others.

Modern Quantum Chemistry

Author : Attila Szabo
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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.

Introductory Quantum Chemistry

Author : A K Chandra
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Quantum Chemistry Through Problems Solutions

Author : R. K. Prasad
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This Book Supplements The Author'S Text On Quantum Chemistry. It Helps, Through Exercises, Illustrations And Numerical Examples, In Clearer Understanding Of The Subject And Development Of The Proper Kind Of Intuition. The Collection Of Problems For Which Solutions Are Also Provided, It Is Believed, Is Unique. There Is A Wider Range Of Applications In Each Chapter Than Can Be Found In Any Text. Each Chapter Begins With A Brief Introduction And Is Followed By Problems Of Increasing Difficulty. Besides A Number Of More Or Less Standard Problems, Some Standard Topics, E.G. Harmonic Oscillator, Have Been Presented In The Problem-And-Answer Format. The Book Is A Self Educator For Those Undergoing Courses In Quantum Chemistry And A Lever For Those Desirous Of Taking Up Research In The Subtle Areas Of Fundamental Chemistry.

Quantum Chemistry

Author : Ira N. Levine
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Integrating many new computer-oriented examples and problems throughout, this modern introduction to quantum chemistry covers quantum mechanics, atomic structure, and molecular electronics, and clearly demonstrates the usefulness and limitations of current quantum-mechanical methods for the calculation of molecular properties. Covers such areas as the Schrödinger Equation, harmonic oscillator, angular momentum, hydrogen atom, theorems of quantum mechanics, electron spin and the Pauli Principle, the Virial Theorem and the Hellmann-Feynman Theorem, and more. Contains solid presentations of the mathematics needed for quantum chemistry, clearly explaining difficult or subtle points in detail. Offers full, step-by-step examinations of derivations that are easy to follow and understand. Offers comprehensive coverage of recent, revolutionary advances in modern quantum-chemistry methods for calculating molecular electronic structure, including the ab initio and semiempirical methods for molecular calculations. Now integrates over 500 problems throughout, with a substantial increase in the amount of computer applications, and fully updated discussions of molecular electronic structure calculations.For professionals in all branches of chemistry.

Fundamentals of Quantum Chemistry

Author : J. E. House
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This is a self-contained student-friendly introduction to the key concepts of quantum chemistry. The math is developed as needed and motivated by the concepts themselves. (Midwest).

Quantum Chemistry

Author : Tamás Veszprémi
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`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.

Quantum Chemistry

Author : Walter Kauzmann
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Quantum Chemistry: An Introduction provides information pertinent to the fundamental aspects of quantum mechanics. This book presents the theory of partial differentiation equations by using the classical theory of vibrations as a means of developing physical insight into this essential branch of mathematics. Organized into five parts encompassing 16 chapters, this book begins with an overview of how quantum mechanical deductions are made. This text then describes the achievements and limitations of the application of quantum mechanics to chemical problems. Other chapters provide a brief survey of some essential properties of the associated Legendre functions. The final chapter deals with the Franck-Condon principle, which states that transitions tend to occur between vibrational levels of two different electronic states for which either the minimum or maximum values of the internuclear distance in the potential energy diagram occur with the same nuclear configuration. This book is a valuable resource for chemists.

Fundamentals of Quantum Chemistry

Author : Michael P. Mueller
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As quantum theory enters its second century, it is fitting to examine just how far it has come as a tool for the chemist. Beginning with Max Planck’s agonizing conclusion in 1900 that linked energy emission in discreet bundles to the resultant black-body radiation curve, a body of knowledge has developed with profound consequences in our ability to understand nature. In the early years, quantum theory was the providence of physicists and certain breeds of physical chemists. While physicists honed and refined the theory and studied atoms and their component systems, physical chemists began the foray into the study of larger, molecular systems. Quantum theory predictions of these systems were first verified through experimental spectroscopic studies in the electromagnetic spectrum (microwave, infrared and ultraviolet/visible), and, later, by nuclear magnetic resonance (NMR) spectroscopy. Over two generations these studies were hampered by two major drawbacks: lack of resolution of spectroscopic data, and the complexity of calculations. This powerful theory that promised understanding of the fundamental nature of molecules faced formidable challenges. The following example may put things in perspective for today’s chemistry faculty, college seniors or graduate students: As little as 40 years ago, force field calculations on a molecule as simple as ketene was a four to five year dissertation project.

Advances in Quantum Chemistry

Author : John R. Sabin
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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 series provides a one-stop resource for following progress in this interdisciplinary area. Publishes articles, invited reviews and proceedings of major international conferences and workshops Written by leading international researchers in quantum and theoretical chemistry Highlights important interdisciplinary developments

Computational Methods in Quantum Chemistry

Author : Ahmed A. Hasanein
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An account, from first principles, of the methods of numerical quantum mechanics. Coverage encompasses formulations and fundamental postulates; the Hamiltonian and angular momentum operators; and approximation of the solutions of the Schroedinger equation

Principles of Quantum Chemistry

Author : David V. George
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Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems. This book describes chemical bonding and its two specific problems — bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum chemistry; symmetry in chemistry; and molecular-orbital theory are also covered. This publication is recommended for students taking undergraduate and graduate courses in quantum chemistry.

Ideas of Quantum Chemistry

Author : Lucjan Piela
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Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. From the Schroedinger equation to electronic and nuclear motion to intermolecular interactions, this book covers the primary quantum underpinnings of chemical systems. The structure of the book (a TREE-form) emphasizes the logical relationships among various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field. Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestible sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. An appendix on the Internet supplements this book. Presents the widest range of quantum chemical problems covered in one book Unique structure allows material to be tailored to the specific needs of the reader Informal language facilitates the understanding of difficult topics

Quantum Chemistry Solid State Theory and Molecular Dynamics Quantum Chemistry Symposium

Author : Per-Olov L?wdin
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