THE GRUEBELE GROUP

Chem 442 Schedule

Course Schedule, Exams, Reading and Homework

-The course website is at https://gruebele-group.chemistry.illinois.edu/Course_Notes/Chem442   Capitalization is important!

Dates: Check below for dates of all lectures, exams, reviews!

Lecture: MWF at 10-10:50 AM by Zoom or in 100 NL. The title summarizes the lecture content.

ReadingQ 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.

HomeworkH 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).

DateLecture ReadingBOHHomework
1/25

L1
Postulates of mechanics: States in classical (CM) and quantum (QM) mechanicsQ 1.1-1.3, 1.4.5, 7.1, N1, N1bH1, S1
1/27

L2
CM of molecules I: How do x and p vary with time?N2, L1 reviewH2, S2

Play with MD demo
1/29

L3
CM of molecules II: What can it solve?5 PMH3, S3
2/1

L4
Why do we need QM? The problems with CMN4H4, S4

Play with QM demo
2/3

R1
Important math: Complex numbersT1 Read the com-plex number part, and bring T1bHT1, ST1
2/5

R2
Important math : Fourier transformsRead the Fourier part of T1.HT2, ST2
2/8

L5
Music: Fourier conjugate variables t (time) and w (frequency)N55 PMH5 , S5
2/10

L6
QM: Fourier conjugate variables x and p: The Heisenberg principleQ 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 moleculeQ 4.2.1,

N7
H7, S7
2/15

L8
CM, QM states, probability |Psi|2 and measurement.Q 1.4.2-1.4.5

N8
H8, S8
2/19

L9
Time-independent Schroedinger equation: unlike CM, QM has stationary states above the lowest energyQ 4.1, 4.2.4, 7.1, 7.2

N9
5 PMH9, S9
2/22

L10
Stationary states of the vibrating diatomic moleculeQ 4.2.2

N10
H10, S10
2/24

L11
Connection between stationary states and wave packets, excited states and spectroscopyQ 4.2.3, 3.6
N11

H11, S11
2/26

L12
The chain molecule as a 1-D box filled with one electronQ 2, 3.3

N12 , N12b-Math285
5 PMH12, S12
3/1

L13
Electron in a ring, molecule rotating on surface, and angular momentumQ 5.1,

N13
H13, S13
3/3

L14
QM in more dimensions:

Product wavefunctions, 3-D box
Q p. 119 (#7.1),

N14
H14, S14
3/5

L15
QM in more dimensions:

3-D rotation, part 1
Q 5.2, Q p. 87-90.,

N15
5 PMH15, S15
3/8

HE1
Hour Exam #1, covers L1-12,

Open annotated textbook and notes. Solutions to be posted.
3/10

L16
QM in more dimensions:

3-D rotation, part 2
Q 6.6.4, see N15 again, N16H16, 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 wavefunctionsQ 5.3, 7.5.1-2, N185 PMH18, S18
3/17

L19
QM with more electrons: Benzene as particle on a ringN19, IQmol documentationH19, S19, download and install IQmol on your PC
3/19

L20
Turning QM into linear algebra I: vector=functionQ 7.1-3, N20, N20aH20, S20, play with IQmol user interface, build small molecules
3/22

L21
Turning QM into linear algebra II: matrix=operatorN21H21, S21
3/26

L22
Turning QM into linear algebra III: eigenvalues and the H2+ moleculeQ 8.4, 8.6, N22H22, S22
3/29

L23
From matrix the bonds: H2+ and HeH2+ reviewedQ 4.2.4, 4.3, N23H23, S23, play with MO demo
3/31

L24
Tunneling and the chemical bondQ 1.3-1.4, Q4.3.4,
N24
5 PMH24, S24
4/2

L25
The Hueckel model: a step up from electrons in a boxQ 8.13,
N25

H25, S25
4/5

L26
Molecular orbital (MO) basis functions for PsiQ 8.4, 8.6, 8.7,

N26
H26, S26
4/7

L27
Valence bond (VB) basis functions for Psi, Lewis dotsQ 8.4, 8.6, 8.7,

N27, N27a
5 PM
H27, S27
4/9

L28
The variational principle: effective nuclear charge of HeQ 7.4, 7.7, 8.2, 8.3, N28
H28, S28
4/12

L29
The Hartree-Fock energyQ 7.8, 7.9,

N29

H29, S29
4/14

L30
The self-consistent field (SCF) theoryQ 7.8, 7.9, N30, N30bH30, S30
4/16

HE2
Hour Exam #2, covers L13-27,

In-class, open annotated textbook and notes. Solutions to be posted.
4/19

L31
Hund rules for atoms and moleculesQ 7.5-7.6, 7.10-7.12, N31H31, AO energies, S31
4/21

L32
Molecules: the Born Oppenheimer approximationQ 8.5, N32H32, S32
4/23

L33
Potential energy surfaces I: diatomics by MO theoryQ 8.8-8.10, N335 PMH33, S33
4/26

L34
Potential energy surfaces II: polyatomic molecule by VBQ 8.12, N34H34, S34
4/28

L35
PES and orbital continuity
N35
H35, S35
4/30

L36
Orbital continuity and symmetry: Woodward-Hoffman rules5 PMTip: See Wikipedia article on Woodward-Hoffman rules for hints on H35.
5/3

L37
Molecular spectroscopies: NMR, microwave, IR, UV-vis, to X-rayNo homework, but study the material
5/5In-class review with Gruebele
5/5Evening review with TAs
Final Exam: Friday May 14, 8-11 AM, covers all material