Quantum chemistry : fundamentals to applications
著者
書誌事項
Quantum chemistry : fundamentals to applications
Kluwer Academic/Plenum, c1999
- タイトル別名
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Quantum chemistry
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注記
Includes bibliographical references and index
内容説明・目次
内容説明
`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.
目次
Foreword. Preface. Part I: The Fundaments. 1. The Fundamentals of Group Theory. 2. The Postulates of Quantum Mechanics. 3. Playing with the Schroedinger Equation. 4. Quantum Chemistry: A Hierarchy of Approximations. 5. Methods of Approximation. 6. The Hartree-Fock Method and Its Consequences. 7. Beyond the Hartree-Fock Method. 8. The Theory of Electron Density. 9. Semiempirical Methods. Part II: Applications. 10. Molecular Structure. 11. Vibrational Frequencies. 12. Thermodynamic Properties. 13. Properties Related to Electron Density. 14. Chemical Reactions. 15. Calculations on Liquids and Solids. 16. Molecular Dynamics Simulations. 17. Ions and Excited Electronic States. Appendix: I. The Basis of Linear Algebra. II. Selected Character Tables. III. Units. IV. 99 Recent Books in Quantum Chemistry.
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