Fundamentals of Quantum Chemistry Book

Ch. 1	Classical Mechanics	1
1.1	Newtonian Mechanics	1
1.2	Hamiltonian Mechanics	3
1.3	The Harmonic Oscillator	5
Ch. 2	Fundamentals of Quantum Mechanics	14
2.1	The de Broglie Relationship	14
2.2	Accounting for Wave Character in Mechanical Systems	16
2.3	The Born Interpretation	18
2.4	Particle-in-a-Box	20
2.5	Hermitian Operators	27
2.6	Operators and Expectation Values	27
2.7	The Heisenberg Uncertainty Principle	29
2.8	Particle in a Three-Dimensional Box and Degeneracy	33
Ch. 3	Rotational Motion	37
3.1	Particle-on-a-Ring	37
3.2	Particle-on-a-Sphere	42
Ch. 4	Techniques of Approximation	54
4.1	Variation Theory	54
4.2	Time-Independent Non-Degenerate Perturbation Theory	60
4.3	Time-Independent Degenerate Perturbation Theory	76
Ch. 5	Particles Encountering a Finite Potential Energy	85
5.1	Harmonic Oscillator	85
5.2	Tunneling, Transmission, and Reflection	96
Ch. 6	Vibrational/Rotational Spectroscopy of Diatomic Molecules	113
6.1	Fundamentals of Spectroscopy	113
6.2	Rigid Rotor Harmonic Oscillator Approximation (RRHO)	115
6.3	Vibrational Anharmonicity	128
6.4	Centrifugal Distortion	132
6.5	Vibration-Rotation Coupling	135
6.6	Spectroscopic Constants from Vibrational Spectra	136
6.7	Time Dependence and Selection Rules	140
Ch. 7	Vibrational and Rotational Spectroscopy of Polyatomic Molecules	150
7.1	Rotational Spectroscopy of Linear Polyatomic Molecules	150
7.2	Rotational Spectroscopy of Non-Linear Polyatomic Molecules	156
7.3	Infrared Spectroscopy of Polyatomic Molecules	168
Ch. 8	Atomic Structure and Spectra	177
8.1	One-Electron Systems	177
8.2	The Helium Atom	191
8.3	Electron Spin	199
8.4	Complex Atoms	200
8.5	Spin-Orbit Interaction	207
8.6	Selection Rules and Atomic Spectra	217
Ch. 9	Methods of Molecular Electronic Structure Computations	222
9.1	The Born-Oppenheimer Approximation	222
9.2	The H[subscript 2][[superscript +] Molecule	224
9.3	Molecular Mechanics Methods	232
9.4	Ab Initio Methods	235
9.5	Semi-Empirical Methods	249
9.6	Density Functional Methods	251
9.7	Computational Strategies	255
	App. I: Table of Physical Constants	259
	App. II: Table of Energy Conversion Factors	260
	App. III: Table of Common Operators	261
	Index	262