Course Schedule, Exams, Reading and Homework
The course website is at https://gruebelegroup.web.illinois.edu/courses/chem442/chem442coursedescription/chem442schedule/
–Dates: Check below for dates of all lectures, exams, reviews!
–Lecture: MWF at 1010:50 AM by Zoom or in 100 NL. The title summarizes the lecture content.
–Reading: Q refers to our textbook Hayward, Quantum Mechanics for Chemists. Do all reading assignments before lecture: the lectures do not just repeat the book. N or T links to handouts/notes that regularly supplement the text and lectures. Have them handy during lecture.
–BOH: Gruebele Big Office Hours and reviews. Often on Fridays at 5 PM. Gruebele will stick around past 6:15 PM as long as you get there by then and not all questions have been answered.
–Homework: H links to assignments for each lecture. The bold problem(s) must be turned in. 80% of hour exam and final questions are modified homework problems, so keep up with all problems on a weekly basis! Assignments are due at the beginning of the first class of the next week. (e.g. if three problems are assigned on MWF in week 1, all three are due on Compass Monday of week 2).
Date  Lecture  Reading  BOH  Homework 

1/25 L1  Postulates of mechanics: States in classical (CM) and quantum (QM) mechanics  Q 1.11.3, 1.4.5, 7.1, N1, N1b  H1, S1  
1/27 L2  CM of molecules I: How do x and p vary with time?  N2, L1 review  H2, S2 Play with MD demo 

1/29 L3  CM of molecules II: What can it solve?  5 PM  H3, S3  
2/1 L4  Why do we need QM? The problems with CM  N4  H4, S4 Play with QM demo 

2/3 R1  Important math: Complex numbers  T1 Read the complex number part, and bring T1b  HT1, ST1  
2/5 R2  Important math : Fourier transforms  Read the Fourier part of T1.  HT2, ST2  
2/8 L5  Music: Fourier conjugate variables t (time) and w (frequency)  N5  5 PM  H5, S5 
2/10 L6  QM: Fourier conjugate variables x and p: The Heisenberg principle  Q 1.3, 3.1, 3.2, 3.4 N6  H6 textbook problems!, S6 

2/12 L7  The Schroedinger equation: CM vs. QM of a vibrating diatomic molecule  Q 4.2.1, N7  H7, S7  
2/15 L8  CM, QM states, probability Psi2 and measurement.  Q 1.4.21.4.5 N8  H8, S8  
2/19 L9  Timeindependent Schroedinger equation: unlike CM, QM has stationary states above the lowest energy  Q 4.1, 4.2.4, 7.1, 7.2 N9  5 PM  H9, S9 
2/22 L10  Stationary states of the vibrating diatomic molecule  Q 4.2.2 N10  H10, S10  
2/24 L11  Connection between stationary states and wave packets, excited states and spectroscopy  Q 4.2.3, 3.6 N11  H11, S11 

2/26 L12  The chain molecule as a 1D box filled with one electron  Q 2, 3.3 N12 , N12bMath285  5 PM  H12, S12 
3/1 L13  Electron in a ring, molecule rotating on surface, and angular momentum  Q 5.1, N13  H13, S13  
3/3 L14  QM in more dimensions: Product wavefunctions, 3D box  Q p. 119 (#7.1), N14  H14, S14  
3/5 L15  QM in more dimensions: 3D rotation, part 1  Q 5.2, Q p. 8790., N15  5 PM  H15, S15 
3/8 HE1  Hour Exam #1, covers L112, Open annotated textbook and notes. Solutions to be posted. 

3/10 L16  QM in more dimensions: 3D rotation, part 2  Q 6.6.4, see N15 again, N16  H16, S16 

3/12 L17  QM in more dimensions: Hydrogen atom  Q 5.2, 6 (skip 6.3), N17  H17, S17 

3/15 L18  QM with more electrons: Spin, the Pauli principle (PP), and Slater wavefunctions  Q 5.3, 7.5.12, N18  5 PM  H18, S18 
3/17 L19  QM with more electrons: Benzene as particle on a ring  N19, IQmol documentation  H19, S19, download and install IQmol on your PC 

3/19 L20  Turning QM into linear algebra I: vector=function  Q 7.13, N20, N20a  H20, S20 , play with IQmol user interface, build small molecules 

3/22 L21  Turning QM into linear algebra II: matrix=operator  N21  H21, S21 

3/26 L22  Turning QM into linear algebra III: eigenvalues and the H2+ molecule  Q 8.4, 8.6, N22  H22, S22 

3/29 L23  From matrix the bonds: H2+ and HeH2+ reviewed  Q 4.2.4, 4.3, N23  H23, S23 , play with MO demo 

3/31 L24  Tunneling and the chemical bond  Q 1.31.4, Q4.3.4, N24  5 PM  H24, S24 
4/2 L25  The Hueckel model: a step up from electrons in a box  Q 8.13, N25  H25, S25 

4/5 L26  Molecular orbital (MO) basis functions for Psi  Q 8.4, 8.6, 8.7, N26  H26, S26 

4/7 L27  Valence bond (VB) basis functions for Psi, Lewis dots  Q 8.4, 8.6, 8.7, N27, N27a  5 PM  H27, S27 
4/9 L28  The variational principle: effective nuclear charge of He  Q 7.4, 7.7, 8.2, 8.3, N28  H28, S28 

4/12 L29  The HartreeFock energy  Q 7.8, 7.9, N29  H29, S29 

4/14 L30  The selfconsistent field (SCF) theory  Q 7.8, 7.9, N30, N30b  H30, S30 

4/16 HE2  Hour Exam #2, covers L1327, Inclass, open annotated textbook and notes. Solutions to be posted. 

4/19 L31  Hund rules for atoms and molecules  Q 7.57.6, 7.107.12, N31  H31, AO energies, S31  
4/21 L32  Molecules: the Born Oppenheimer approximation  Q 8.5, N32  H32, S32 

4/23 L33  Potential energy surfaces I: diatomics by MO theory  Q 8.88.10, N33  5 PM  H33, S33 
4/26 L34  Potential energy surfaces II: polyatomic molecule by VB  Q 8.12, N34  H34, S34 

4/28 L35  PES and orbital continuity  N35  H35, S35 

4/30 L36  Orbital continuity and symmetry: WoodwardHoffman rules  5 PM  Tip: See Wikipedia article on WoodwardHoffman rules for hints on H35.  
5/3 L37  Molecular spectroscopies: NMR, microwave, IR, UVvis, to Xray  No homework, but study the material  
5/5  Inclass review with Gruebele  
5/5  Evening review with TAs  
Final Exam: Friday May 14, 811 AM, covers all material 