Fundamentals of Quantum Chemistry. Molecular Spectroscopy and Modern Electronic Structure Computations

Fundamentals of Quantum Chemistry. Molecular Spectroscopy and Modern Electronic Structure Computations




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.



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Published 01 January 2001
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EAN13 0306475669
License: All rights reserved
Language English

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Chapter 1. Classical Mechanics 1.1Newtonian Mechanics, 1 1.2Hamiltonian Mechanics, 3 1.3The Harmonic Oscillator, 5
Chapter 2. Fundamentals of Quantum Mechanics 2.1The de Broglie Relationship, 14 2.2Accounting for Wave Character in Mechanical Systems, 16 2.318The Born Interpretation, 2.4ParticleinaBox, 20 2.5Hermitian Operators, 27 2.6Operators and Expectation Values, 27 2.7The Heisenberg Uncertainty Principle, 29 2.8Particle in a ThreeDimensional Box and Degeneracy, 33
Chapter 3. Rotational Motion 3.1ParticleonaRing, 37 3.2ParticleonaSphere, 42
Chapter 4. Techniques of Approximation 4.1Variation Theory, 54 4.2TimeIndependent Non Degenerate Perturbation Theory, 60 4.3TimeIndependent Degenerate Perturbation Theory, 76
Chapter 5. Particles Encountering a Finite Potential Energy 5.1Harmonic Oscillator, 85 5.2Tunneling, Transmission, and Reflection, 96
Chapter 6. Vibrational/Rotational Spectroscopy of Diatomic Molecules113 6.1Spectroscopy, 113Fundamentals of 6.2Rigid Rotor Harmonic Oscillator Approximation (RRHO), 115 6.3Vibrational Anharmonicity, 128 6.4Centrifugal Distortion, 132 6.5VibrationRotation Coupling, 135 6.6Spectroscopic Constants from Vibrational Spectra, 136 6.7140Time Dependence and Selection Rules,
Chapter 7. Vibrational and Rotational Spectroscopy of Polyatomic Molecules 7.1Rotational Spectroscopy of Linear Polyatomic Molecules, 150 7.2Rotational Spectroscopy of NonLinear Polyatomic Molecules, 156 7.3Infrared Spectroscopy of Polyatomic Molecules, 168
Chapter 8. Atomic Structure and Spectra 8.1OneElectron Systems, 177 8.2 The Helium Atom, 191 8.3199Electron Spin, 8.4Complex Atoms, 200 8.5SpinOrbit Interaction, 207 8.6Selection Rules and Atomic Spectra, 217
Chapter 9. Methods of Molecular Electronic Structure Computations 9.1BornOppenheimer Approximation, 222 The 9.2The Molecule, 224 9.3Molecular Mechanics Methods, 232 9.4Ab Initio235 Methods, 9.5SemiEmpirical Methods, 249 9.6Density Functional Methods, 251 9.7Computational Strategies, 255
Appendix I. Table of Physical Constants
Appendix II. Table of Energy Conversion Factors
Appendix III. Table of Common Operators