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 structure computations including ab initio, semi-empirical, and density functional methods. The use of electronic structure computations is a timely subject as its applications in both theoretical and experimental chemical research is increasingly prevalent. This text is written in a format that fosters mastery of the subject both in competency in the mathematics and in obtaining a conceptual understanding of quantum mechanics. The chemistry student's interest is maintained early on in the text where quantum mechanics is developed by applying it to molecular spectroscopy and through conceptual questions labeled as Chemical Connection. Questions throughout the text labeled as Chemical Connection and Points of Further Understanding focus on conceptual understanding and consequences of quantum mechanics. If an Instructor chooses, these questions can be used as a basis for classroom discussion encouraging cooperative learning techniques. This text provides a solid foundation from which students can readily build further knowledge of quantum chemistry in more advanced courses. In cases where this is a final course in quantum chemistry, this text provides the student not only with an appreciation of the importance of quantum mechanics to chemistry, but also with a practical guide to using electronic structure computations. 

 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