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457454 Physical Chemistry Quantum Chemistry

457454 Physical Chemistry Quantum Chemistry

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Published by: el_cachero on Feb 07, 2010
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04/19/2013

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Chemistry 351 and 352Physical Chemistry I and II
Darin J. UlnessFall 2006 – 2007
 
Contents
I Basic Quantum Mechanics 15
1 Quantum Theory 16
1.1 The Fall” of Classical Physics . . . . . . . . . . . . . . . . . . . . 161.2 Bohrs Atomic Theory . . . . . . . . . . . . . . . . . . . . . . . . 171.2.1 First Attempts at the Structure of the Atom . . . . . . . . 17
2 The Postulates of Quantum Mechanics 22
2.1 Postulate I . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 222.2 How to normalize a wavefunction . . . . . . . . . . . . . . . . . . 232.3 Postulates II and II . . . . . . . . . . . . . . . . . . . . . . . . . . 24
3 The Setup of a Quantum Mechanical Problem 27
3.1 The Hamiltonian . . . . . . . . . . . . . . . . . . . . . . . . . . . 273.2 The Quantum Mechanical Problem . . . . . . . . . . . . . . . . . 273.3 The Average Value Theorem . . . . . . . . . . . . . . . . . . . . . 293.4 The Heisenberg Uncertainty Principle . . . . . . . . . . . . . . . . 30
4 Particle in a Box 31
4.1 The 1D Particle in a Box Problem . . . . . . . . . . . . . . . . . . 314.2 Implications of the Particle in a Box problem . . . . . . . . . . . 34
5 The Harmonic Oscillator 38
5.1 Interesting Aspects of the Quantum Harmonic Oscillator . . . . . 40i
 
5.2 Spectroscopy (An Introduction) . . . . . . . . . . . . . . . . . . . 42
II Quantum Mechanics of Atoms and Molecules 45
6 Hydrogenic Systems 46
6.1 Hydrogenic systems . . . . . . . . . . . . . . . . . . . . . . . . . . 466.2 Discussion of the Wavefunctions . . . . . . . . . . . . . . . . . . . 496.3 Spin of the electron . . . . . . . . . . . . . . . . . . . . . . . . . . 516.4 Summary: the Complete Hydrogenic Wavefunction . . . . . . . . 52
7 Multi-electron atoms 55
7.1 Two Electron Atoms: Helium . . . . . . . . . . . . . . . . . . . . 557.2 The Pauli Exclusion Principle . . . . . . . . . . . . . . . . . . . . 567.3 Many Electron Atoms . . . . . . . . . . . . . . . . . . . . . . . . 587.3.1 The Total Hamiltonian . . . . . . . . . . . . . . . . . . . . 59
8 Diatomic Molecules and the Born Oppenheimer Approximation 60
8.1 Molecular Energy . . . . . . . . . . . . . . . . . . . . . . . . . . . 608.1.1 The Hamiltonian . . . . . . . . . . . . . . . . . . . . . . . 618.1.2 The Born—Oppenheimer Approximation . . . . . . . . . . 628.2 Molecular Vibrations . . . . . . . . . . . . . . . . . . . . . . . . . 638.2.1 The Morse Oscillator . . . . . . . . . . . . . . . . . . . . . 648.2.2 Vibrational Spectroscopy . . . . . . . . . . . . . . . . . . . 66
9 Molecular Orbital Theory and Symmetry 67
9.1 Molecular Orbital Theory . . . . . . . . . . . . . . . . . . . . . . 679.2 Symmetry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 68
10 Molecular Orbital Diagrams 72
10.1 LCAO–Linear Combinations of Atomic Orbitals . . . . . . . . . 7210.1.1 Classi
cation of Molecular Orbitals . . . . . . . . . . . . . 73

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