Quantum Chemistry - Tamás Veszprémi, Miklós Fehér

Quantum Chemistry

Fundamentals to Applications
Buch | Hardcover
383 Seiten
1999 | 1999 ed.
Kluwer Academic/Plenum Publishers (Verlag)
978-0-306-46164-4 (ISBN)
160,49 inkl. MwSt
Develops quantum chemistry from the fundamentals. This book covers applications of quantum chemistry which include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry.
`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.

1. Fundamentals of Group Theory.- 2. Postulates of Quantum Mechanics.- 3. Playing with the Schrödinger Equation.- 4. Quantum Chemistry: A Hierarchy of Approximations.- 5. Methods of Solution.- 6. The Hartree-Fock Method and Its Consequences.- 7. Beyond the Hartree-Fock Method.- 8. The Theory of Electron Density.- 9. Semiempirical Methods.- 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 Basics of Linear Algebra.- 1. Vectors in Three-Dimensional Space.- 2. Vectors in n-Dimensional Space.- 3. Simultaneous Linear Equations.- 4. Matrices and Matrix Operations.- 5. The Determinant.- 6. Scalar Product.- 7. Transformations.- 8. Eigenvalue Equations.- 9. The Space of Square Integrable Functions.- Appendix II. Selected Character Tables.- Appendix III. Units.- Appendix IV. Recent Books in Quantum Chemistry.

Zusatzinfo XX, 383 p.
Verlagsort New York
Sprache englisch
Maße 178 x 254 mm
Themenwelt Mathematik / Informatik Informatik
Naturwissenschaften Chemie Physikalische Chemie
Naturwissenschaften Physik / Astronomie Quantenphysik
ISBN-10 0-306-46164-1 / 0306461641
ISBN-13 978-0-306-46164-4 / 9780306461644
Zustand Neuware
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