59-340 Quantum Chemistry

Notes

Notes for 59-340 will be posted here as the term progresses.  All reading and problems are from McQuarrie`s ``Physical Chemistry - A Molecular Approach``

The outline below will vary slightly depending on the order of material presented.
 

# Title Reading Problems
0 Introduction to Quantum Mechanics (QM) - Sep. 6 -- --
1 The Dawn of QM; Blackbodies, Planck & Quanta - Sep. 6, 11 1.1-1.2 1-1, 1-2, 1-3, 1-4, 1-7, 1-8, 1-10, 1-13, 1-14
2 Photoelectric Effect; Hydrogen Spectrum - Sep. 11 1.3-1.5 PE:1-16, 1-17, 1-18, 1-19
Spectra: 1-20, 1-22, 1-23, 1-24
3

deBroglie & HUP - Sept. 13

1.6-1.9 deBroglie: 1-25, 1-26, 1-28, 1-29, 1-30
Bohr: 1-32, 1-33, 1-34
HUP: 1-35, 1-36, 1-37, 1-39, 1-44
4 Wave Equation - Sept. 18 Chapter 2 2-1, 2-2, 2-3, 2-4, 2-5, 2-6a, 2-9
5 Schrödinger equation, eigenvalue problems, conjugated polyenes - Sept. 25, 27 3.1-3.5 3-1, 3-2, 3-3, 3-5, 3-6
6 Particle in a box; normalization - Sept. 27 3.6-3.9 3-8, 3-10 to 3-14 in lecture, 3-16, 3-17, 3-24, 3-26, 3-29
Assignment #1 handed out - Sept. 27
7 Postulates of QM - Oct. 2 4.1-4.3 4-1, 4-2, 4-3, 4-5, 4-6, 4-7, 4-9
8 Orthonormality, Hermitian Operators & Time-dependent SE - Oct. 4 4.4-4.6 4-10, 4-11, 4-12, 4-14, 4-16, 4-20, 4-21, 4-22, 4-26, 4-30, 4-31, 4-32
  Review of Chapters 1-4 - Selected problems Chapters 1-4
9 Simple Harmonic Oscillator (SHO) - Oct. 8, 10 5.1-5.5 SHO: 5-1, 5-2, 5-3, 5-4; µ: 5-7, 5-8; Morse: 5-9, 5-10, 5-11; Diatomics: 5-13, 5-14
10 Hermite polynomials, tunnelling & The Rigid Rotor - Oct 10, 15 5.6-5.9 Herm: 5-15, 5-16, 5-18; Diatomics: 5-20, 5-22;
RR: 5-29; 5-30, 5-33, 5-34, 5-35, 5-37
11 SE for the H atom; SH wavefunctions; AOs of the H atom 6.1-6-6 6-1, 6-2
Legendre: 6-3, 6-4, 6-5, 6-6, 6-7
SH: 6-9, 6-11, 6-12, 6-13, 6-,14, 6-15
H AOs: 6-16, 6-19, 6-20, 6-22, 6-23, 6-24, 6-28, 6-33, 6-48, 6-49
12 Zeeman interaction, Variational method, Perturbation theory 6-5, 8-4, 6-7, 7-1, 7-2, 7-3, 7-4 Zeeman: 6-43, 6-44, 6-45, 6-46, 6-47; e- spin (see L13, L14); VM: 7-1, 7-2, 7-4, 7-6, 7-9, 7-14; PT: 7-19, 7-20, 7-21, 7-22, 7-25, 7-27
13 Multielectron atoms: (au, He atom, HF/SCF, Slater  Nov. 6, 8 8.1 - 8.6 8-1, 8-2, 8-3, 8-4, 8-5, 8-6, 8-7, 8-8, 8-9, 8-10, 8-11, 8-12*, 8-16, 8-19, 8-20, 8-22, 8-24 (* try with Maple)
14 HF Calculations; Atomic structure and spectra - Nov. 13 8.7 -8.10 8-26, 8-27, 8-28, 8-29, 8-30, 8-32, 8-33, 8-34, 8-37, 8-38, 8-39, 8-40, 8-41, 8-42, 8-44, 8-46, 8-49, 8-50, 8-51
  Review of Chapters 5-8 - Selected problems Chapters 5-8
15 Diatomic molecules, 1 - Nov. 20 9.1 to 9.7 9-1, 9-2, 9-3, 9-4, 9-6, 9-7 (Excel, Maple), 9-8, 9-9, 9-10
16 Diatomic molecules, 2 - Nov. 22, 27 9.8 to 9.14 9-12, 9-13, 9-14, 9-15, 9-16, 9-17, 9-18, 9-19, 9-20, 9-21, 9-22, 9-23, 9-24, 9-25, 9-26, 9-27, 9-29, 9-30, 9-32, 9-33, 9-34, 9-36, 9-38, 9-39
17 Polyatomic molecules - Nov. 27, 29 10.1 to 10.5 10-1, 10-2, 10-3, 10-4, 10-6, 10-8, 10-9, 10-10, 10-12, 10-14, 10-15, 10-16, 10-17, 10-18, 10-19, 10-20, 10-21, 10-22, 10-23, 10-24, 10-25, 10-26, 10-27, 10-28, 10-29, 10-30, 10-31, 10-34, 10-35, 10-36, 10-37, 10-38
18 Introduction to Computational Quantum Chemistry - Nov. 29, Dec. 4 11.1 to 11.5 11-1, 11-2, 11-3, 11-8, 11-12, 11-15, 11-28
  Gaussian 03 workshop - Dec. 3   optional assignment
  Review of Chapters 8-11 - selected problems Chapters 8-10
Copyright Rob Schurko, 2000-7
Updated: 13/08/2007
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