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Computational Quantum Chemistry
Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.
Quantum Chemistry
Lowe's new edition assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry. It can serve as a primary text in quantum chemistry courses, and enables students and researchers to comprehend the current literature. This third edition has been thoroughly updated and includes numerous new exercises to facilitate self-study and solutions to selected exercises. Assumes little initial mathematical or physical sophistication, developing insights and abilities in the context of actual problems Provides thorough treatment of the simple systems basic to this subject Emphasizes UNDERSTANDING of the techniques and results of modern quantum chemistry Treats MO theory from simple Huckel through ab intio methods in current use Develops perturbation theory through the topics of orbital interaction as well as spectroscopic selection rules Presents group theory in a context of MO applications Includes qualitative MO theory of molecular structure, Walsh rules, Woodward-Hoffmann rules, frontier orbitals, and organic reactions Develops MO theory of periodic systems, with applications to organic polymers.
Modern Quantum Chemistry
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.
Elementary Quantum Chemistry
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
For each of 150 landmark papers in ab initio molecular electronic structure methods, the author provides a lucid commentary. The primary focus is methodology, rather than particular chemical problems. The selected papers present important methods and illustrate their effectiveness in predicting a variety of chemical phenomena. 1984 edition.
Ideas of Quantum Chemistry
Ideas of Quantum Chemistry, Volume One: From Quantum Physics to Chemistry shows how quantum mechanics is applied to molecular sciences to provide a theoretical foundation. Organized into digestible sections and written in an accessible style, it answers questions, highlighting the most important conclusions and essential mathematical formulae. Beginning with an introduction to the magic of quantum mechanics, the book goes on to review such key topics as the Schrödinger Equation, exact solutions, and fundamental approximate methods. The crucial concept of molecular shape is then discussed, followed by the motion of nuclei and the orbital model of electronic structure. This updated volume covers the latest developments in the field and can be used either on its own as a detailed introduction to quantum chemistry or in combination with Volume Two to give a complete overview of the field. - Provides fully updated coverage on an extensive range of both foundational and complex topics - Uses an innovative structure to emphasize relationships between topics and help readers tailor their own path through the book - Includes new sections on Time-Energy Uncertainty and Virial Theorem
Quantum Chemistry
This edition has been thoroughly updated to include computational chemistry programs that are available to calculate molecular properties. Each chapter incorporates a broad range of problems and exercises, with answers to numerical problems at the back of the book.
Molecular Quantum Mechanics
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.
Quantum Chemistry
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 Neumann and E Wigner, E A Hylleraas, F London, F Hund, H A Kramers, R de L Kronig and F Hückel, among others.
Relativistic Quantum Chemistry
Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From the contents: * Fundamentals * Relativistic Theory of a Free Electron: Diracï¿1⁄2s Equation * Dirac Theory of a Single Electron in a Central Potential * Many-Electron Theory I: Quantum Electrodynamics * Many-Electron Theory II: Dirac-Hartree-Fock Theory * Elimination of the Small Component * Unitary Transformation Schemes * Relativistic Density Functional Theory * Physical Observables and Molecular Properties * Interpretive Approach to Relativistic Quantum Chemistry From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists.
