Download or read book The variation method in quantum chemistry written by Saul Epstein and published by Elsevier. This book was released on 2012-12-02 with total page 289 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Variation Method in Quantum Chemistry is generally a description of the basic theorems and points of view of the method. Applications of these theorems are also presented through several variational procedures and concrete examples. The book contains nine concise chapters wherein the first two ones tackle the general concept of the variation method and its applications. Some chapters deal with other theorems such as the Generealized Brillouin and Hellmann-Feynman Theorems. Also covered in the discussion is the relation of the Perturbation Theory and the Variation Method. This book will be of great help to students and researchers studying quantum chemistry.
Download or read book VARIATIONAL METHOD IN QUANTUM CHEMISTRY written by ST. EPSTEIN and published by . This book was released on 1974 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Quantum Chemistry written by John P. Lowe and published by Elsevier. This book was released on 2012-12-02 with total page 732 pages. Available in PDF, EPUB and Kindle. Book excerpt: Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom, many-electron atoms, and principles of quantum mechanics. It then provides thorough treatments of variation and perturbation methods, group theory, ab initio theory, Huckel and extended Huckel methods, qualitative MO theory, and MO theory of periodic systems. Chapters are completed with exercises to facilitate self-study. Solutions to selected exercises are included. Assumes little mathematical or physical sophistication Emphasizes understanding of the techniques and results of quantum chemistry Includes improved coverage of time-dependent phenomena, term symbols, and molecular rotation and vibration Provides a new chapter on molecular orbital theory of periodic systems Features new exercise sets with solutions Includes a helpful new appendix that compiles angular momentum rules from operator algebra
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.
Download or read book Quantum Chemistry written by John Lowe and published by Elsevier. This book was released on 2012-12-02 with total page 618 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Principles and Applications of Quantum Chemistry written by V.P. Gupta and published by Academic Press. This book was released on 2015-10-15 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author’s extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. Simplified mathematical content and derivations for reader understanding Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) Accessible level for students and researchers interested in the use of quantum chemistry tools
Download or read book Principles of Quantum Chemistry written by David V. George and published by Elsevier. This book was released on 2013-10-22 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book The Variational Principles of Mechanics written by Cornelius Lanczos and published by . This book was released on 1970 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2006-11-28 with total page 1122 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between 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 digestable 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. The book is supplemented by an appendix on the Internet. * 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
Download or read book Second Quantization Based Methods in Quantum Chemistry written by Poul Joergensen and published by Elsevier. This book was released on 2012-12-02 with total page 185 pages. Available in PDF, EPUB and Kindle. Book excerpt: Second Quantization-Based Methods in Quantum Chemistry presents several modern quantum chemical tools that are being applied to electronic states of atoms and molecules. Organized into six chapters, the book emphasizes the quantum chemical methods whose developments and implementations have been presented in the language of second quantization. The opening chapter of the book examines the representation of the electronic Hamiltonian, other quantum-mechanical operators, and state vectors in the second-quantization language. This chapter also describes the unitary transformations among orthonormal orbitals in an especially convenient manner. In subsequent chapters, various tools of second quantization are used to describe many approximation techniques, such as Hartree-Fock, perturbation theory, configuration interaction, multiconfigurational Hartree-Fock, cluster methods, and Green’s function. This book is an invaluable source for researchers in quantum chemistry and for graduate-level students who have already taken introductory courses that cover the fundamentals of quantum mechanics through the Hartree-Fock method as applied to atoms and molecules.
Download or read book Molecular Quantum Mechanics written by Peter W. Atkins and published by Oxford University Press. This book was released on 2011 with total page 552 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.
Download or read book Methods of Molecular Quantum Mechanics written by R. McWeeny and published by . This book was released on 1969 with total page 318 pages. Available in PDF, EPUB and Kindle. Book excerpt: The last twenty years have seen remarkable advances in molecular quantum mechanics. The traditional methods expounded in the first successful edition of this book have been implemented on a grand scale. In the Second Edition, McWeeny has completely revised the text and has added a wealth of new material and example problems. Key Features * Self-contained development of modern quantum theory of molecular electronic structure and properties * Assumes only an elementary quantum mechanics background * Mathematical methods (vector spaces, representations, group theory, etc.) built up as required * Latest advances (use of second quantization, unitary group, propagators all developed assuming no previous knowledge)
Download or read book Variational Principles in Dynamics and Quantum Theory written by Wolfgang Yourgrau and published by Courier Corporation. This book was released on 1979-01-01 with total page 222 pages. Available in PDF, EPUB and Kindle. Book excerpt: Historical, theoretical survey with many insights, much hard-to-find material. Covers Hamilton's principle, Hamilton-Jacobi equation, relationship to quantum theory and wave mechanics, and more.
Download or read book Quantum Chemistry and Dynamics of Excited States written by Leticia González and published by John Wiley & Sons. This book was released on 2021-02-01 with total page 52 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
Download or read book Variational Principles and Methods in Theoretical Physics and Chemistry written by Robert K. Nesbet and published by Cambridge University Press. This book was released on 2002-11-14 with total page 245 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book brings together the essential ideas and methods behind applications of variational theory in theoretical physics and chemistry. The emphasis is on understanding physical and computational applications of variational methodology rather than on rigorous mathematical formalism. The text begins with an historical survey of familiar variational principles in classical mechanics and optimization theory, then proceeds to develop the variational principles and formalism behind current computational methodology for bound and continuum quantum states of interacting electrons in atoms, molecules, and condensed matter. It covers multiple-scattering theory, including a detailed presentation of contemporary methodology for electron-impact rotational and vibrational excitation of molecules. The book ends with an introduction to the variational theory of relativistic fields. Ideal for graduate students and researchers in any field that uses variational methodology, this book is particularly suitable as a backup reference for lecture courses in mathematical methods in physics and theoretical chemistry.
Download or read book Methods of Molecular Quantum Mechanics written by Valerio Magnasco and published by John Wiley & Sons. This book was released on 2009-10-29 with total page 299 pages. Available in PDF, EPUB and Kindle. Book excerpt: Methods of Molecular Quantum Mechanics This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum mechanics, a necessary preliminary step before using commercial programmes to carry out quantum chemistry calculations. Major features of the book include: Consistent use of the system of atomic units, essential for simplifying all mathematical formulae Introductory use of density matrix techniques for interpreting properties of many-body systems An introduction to valence bond methods with an explanation of the origin of the chemical bond A unified presentation of basic elements of atomic and molecular interactions The book is intended for advanced undergraduate and first-year graduate students in chemical physics, theoretical and quantum chemistry. In addition, it is relevant to students from physics and from engineering sub-disciplines such as chemical engineering and materials sciences.
Download or read book Fundamentals of Quantum Mechanics written by J. E. House and published by Academic Press. This book was released on 2017-04-19 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Fundamentals of Quantum Mechanics, Third Edition is a clear and detailed introduction to quantum mechanics and its applications in chemistry and physics. All required math is clearly explained, including intermediate steps in derivations, and concise review of the math is included in the text at appropriate points. Most of the elementary quantum mechanical models—including particles in boxes, rigid rotor, harmonic oscillator, barrier penetration, hydrogen atom—are clearly and completely presented. Applications of these models to selected “real world topics are also included. This new edition includes many new topics such as band theory and heat capacity of solids, spectroscopy of molecules and complexes (including applications to ligand field theory), and small molecules of astrophysical interest. Accessible style and colorful illustrations make the content appropriate for professional researchers and students alike Presents results of quantum mechanical calculations that can be performed with readily available software Provides exceptionally clear discussions of spin-orbit coupling and group theory, and comprehensive coverage of barrier penetration (quantum mechanical tunneling) that touches upon hot topics, such as superconductivity and scanning tunneling microscopy Problems given at the end of each chapter help students to master concepts
