`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.
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Dateigröße
ISBN-13
978-1-4615-4189-9 (9781461541899)
DOI
10.1007/978-1-4615-4189-9
Schweitzer Klassifikation
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.
