Fundamentals of quantum chemistry : molecular spectroscopy and modern electronic structure computations /

• Κύριος συγγραφέας: Mueller, Michael R.
• Μορφή: Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: New York : Kluwer Academic/Plenum Publishers, �2001.
• Θέματα: Quantum chemistry.; SCIENCE > Chemistry > Physical & Theoretical.; Electronic books.

This text is designed as a practical introduction to quantum chemistry. Quantum chemistry is applied to explain and predict molecular spectroscopy and the electronic structure of atoms and molecules. In addition, the text provides a practical guide to using molecular mechanics and electronic structu...

Πίνακας περιεχομένων:

• Cover
• Foreword
• Preface
• Acknowledgments
• Table of Contents
• Chapter 1. Classical Mechanics
• 1.1 Newtonian Mechanics
• 1.2 Hamiltonian Mechanics
• 1.3 The Harmonic Oscillator
• Chapter 2. Fundamentals of Quantum Mechanics
• 2.1 The de Broglie Relationship
• 2.2 Accounting for Wave Character in Mechanical Systems
• 2.3 The Born Interpretation
• 2.4 Particle-in-a-Box
• 2.5 Hermitian Operators
• 2.6 Operators and Expectation Values
• 2.7 The Heisenberg Uncertainty Principle
• 2.8 Particle in a Three-Dimensional Box and Degeneracy
• Chapter 3. Rotational Motion
• 3.1 Particle-on-a-Ring
• 3.2 Particle-on-a-Sphere
• Chapter 4. Techniques of Approximation
• 4.1 Variation Theory
• 4.2 Time-Independent Non -Degenerate Perturbation Theory
• 4.3 Time-Independent Degenerate Perturbation Theory
• Chapter 5. Particles Encountering a Finite Potential Energy
• 5.1 Harmonic Oscillator
• 5.2 Tunneling, Transmission, and Reflection
• Chapter 6. Vibrational/Rotational Spectroscopy of Diatomic Molecules
• 6.1 Fundamentals of Spectroscopy
• 6.2 Rigid Rotor Harmonic Oscillator Approximation (RRHO)
• 6.3 Vibrational Anharmonicity
• 6.4 Centrifugal Distortion
• 6.5 Vibration-Rotation Coupling
• 6.6 Spectroscopic Constants from Vibrational Spectra
• 6.7 Time Dependence and Selection Rules
• Chapter 7. Vibrational and Rotational Spectroscopy of Polyatomic Molecules
• 7.1 Rotational Spectroscopy of Linear Polyatomic Molecules
• 7.2 Rotational Spectroscopy of Non-Linear Polyatomic Molecules
• 7.3 Infrared Spectroscopy of Polyatomic Molecules
• Chapter 8. Atomic Structure and Spectra
• 8.1 One-Electron Systems
• 8.2 The Helium Atom
• 8.3 Electron Spin
• 8.4 Complex Atoms
• 8.5 Spin-Orbit Interaction
• 8.6 Selection Rules and Atomic Spectra
• Chapter 9. Methods of Molecular Electronic Structure Computations
• 9.1 The Born-Oppenheimer Approximation
• 9.2 The H2+ Molecule
• 9.3 Molecular Mechanics Methods
• 9.4 Ab Initio Methods
• 9.5 Semi-Empirical Methods
• 9.6 Density Functional Methods
• 9.7 Computational Strategies
• Appendix I. Table of Physical Constants
• Appendix II. Table of Energy Conversion Factors
• Appendix III. Table of Common Operators