Chem311: Quantum Chemistry

Fall 2016

Administrative Information

Class meets: MWF 10:10-11:05am in SCST 129
Required Class Text: Quantum Chemistry, 2nd ed. by Donald A. McQuarrie (ISBN 13: 978-1-891389-50-4)
Potentially useful (but not required): Applied Mathematics for Physical Chemistry by James R. Barrante (2nd or 3rd edition are fine).

Instructor: Dr. Jeremy Kua
Office: SCST 381
Phone: x7970 or (619) 260-7970
E-mail:
Office hours: Mon 1-2pm, Tue 3-4pm, Wed 1-2pm, Thu 11am-noon, Fri 1-2pm
Class web site:  http://home.sandiego.edu/~jkua/chem311fall16.html

Why should I care? What is the underlying structure of matter? Why is an atom stable? Why are some molecules stable but others not? What is a chemical bond, really? What controls ALL chemical reactions? Is truth indeed stranger than fiction? Is it possible to walk through walls? If you've ever asked yourself any of these questions, then this course will begin to answer some of them, but it will also bring up more nagging, but vitally interesting, questions!

Course goals: To understand the application of quantum mechanics to chemistry. The course will cover fundamentals of quantum mechanics, its application to atoms and molecules, chemical bonding, and an introduction tovarious types of spectroscopy.

Learning outcomes: At the end of the course you should be able to:
1. apply the concepts and tools of wave mechanices to quantum phenomena
2. predict rotational, vibrational, and electronic spectra using simple quantum mechanical models, and apply these models to experimental data
3. use the quantum mechanical model of the hydrogen atom and concepts of symmetry to predict orbital and electronic structure of other atoms and molecules
4. apply molecular orbital theory to molecular bonding and structure
5. use advanced models applied to various spectroscopic measurements to elucidate intrinsic molecular properties

Course requirements:
1. There will be three in-class exams and one Final Exam. There will be seven problem sets. Assigned problem set questions may come from the text and/or from me.

2. A good grasp of calculus is important for understanding the material and completing the problem sets and exams. It is your responsibility to refamiliarize yourself with your calculus text if you need a refresher. The text has Math Chapters that go over some of the mathematics. There is also Barrante's book (potentially useful, but not required). You are also expected to be familiar with anything covered in General Chemistry (CHEM151 and CHEM152).

3a. Collaboration is allowed, and even encouraged, on problem sets but each student must write up their own work. I am not as interested in whether you got the right answer but how you arrived at your answer. Intermediate steps must be shown.
3b. There will be NO collaboration on any exam. You do need to really understand the material deep down in your very own self.

4a. Grade breakdown is as follows:
                7 Problem Sets @ 2% each       14%
                3 Exams @ 17% each               51%
                Final Exam                                35%
4b. Tentative Grading Scale (subject to change by the instructor at any time)
                A        85-100%
                B        70-84%
                C        55-69%
                D        40-54%
                F         0-39%
Appended + and - will approximately constitute 3% widths at either end of the scale for A-D grades.

5a. Late problem sets will receive no credit (although I will go through your answers with comments) unless you have a good reason for turning it in late. You may opt NOT to turn in a problem set. If so, the grade on that problem set will be shifted to the subsequent exam. For example, if you didn't turn in one problem set (normally worth 2%), your next exam is worth 19% rather than 17%. I DISCOURAGE you from doing this on a regular basis because working your way through the Problem Set is a good way to learn the material.
5b. There are no make-up exams. If you have a very good reason for missing an exam you have to let me know beforehand or as soon as possible. If I judge the reason to be valid and you did let me know beforehand or ASAP, an alternative will be available (probably in the form of an oral exam where I ask you anything I would have expected you to know on the exam).

6a. Students are most welcome to come in during office hours. Generally if my office door is wide open even if not during my office hours, you're more than welcome to stop by. Remember, I'm here to help you master the material. On the rare instances I'm super-busy right when you appear, I'll just ask you to come back a little later. I check my e-mail reasonably often during working hours so you can contact me that way too. (Don't expect replies on weekends and evenings.)
6b. I love talking about quantum mechanics and chemical bonding and the strangeness of the universe we live in. So if you have a wild thought or idea, I'll probably be interested in hearing it while giving you a dose of my wild ideas. Hopefully that will be obvious from class!

7a. All students are expected to adhere strictly to the Academic Integrity policy. Violations will be dealt with through the Dean of College of Arts and Sciences, in accordance with the University of San Diego policy on academic integrity.
7b. Use of a Solutions Manual (online or hard copy) or using problem set solutions from previous years without authorization from the instructor is considered a breach of academic integrity. (You also don't learn the material by looking at the answers first!) Better to not turn in your problem set, then attempt to turn it in with answers from a solutions manual of some sort.


Equation Sheet
Uploaded 15 Aug 2016 in pdf format: chem311eqns.pdf


Homework Log
Removed


Syllabus
(subject to change by the instructor at any time)

Approximate topic titles and associated sections of the text are in parenthesis.
Blank lines delimit separate weeks.

31 Aug    Introduction, Failure of Classical Mechanics, Atomic Hydrogen Spectrum (1-1 to 1-5)
02 Sep    deBroglie hypothesis, Bohr's Atomic Theory (1-5 to 1-12)

05 Sep    Labour Day
07 Sep    Heisenberg Uncertainty Principle (1-13 to 1-14), Wave Equation (2-1 to 2-3)
09 Sep    Wave Equation (2-3 to 2-4)

12 Sep    Schrodinger Equation, Operators, Eigenvalue Problem (3-1 to 3-3)
14 Sep    Particle in a one-D box (3-4 to 3-6)
16 Sep    Expectation values, Heisenberg again (3-7 to 3-8)

19 Sep    Particle in a three-D box (3-9), Postulates of QM, Hermitian operators (4-1, 4-2, 4-5)
21 Sep    Postulates of QM (4-3 to 4-6)
23 Sep    Quantum Tunneling

26 Sep    Exam #1
28 Sep    Classical Harmonic Oscillator (5-1 to 5-4)
30 Sep    Quantum Harmonic Oscillator, Hermite polynomials (5-6, 5-8 to 5-9)

03 Oct    Infrared Spectroscopy (5-7, 5-12)
05 Oct    Normal modes of vibration (5-11)
07 Oct    Angular Momentum, Rigid Rotor (6-1, 6-2, 6-8)

10 Oct    Rotational/Vibrational Transitions (6-3 to 6-5)
12 Oct    Rotational/Vibrational Transitions (6-3 to 6-5)
14 Oct    Hydrogen Atom (7-1)

17 Oct    Spherical Harmonics (6-6 to 6-7)
19 Oct    Hydrogen Atom Orbitals (7-2 to 7-3)
21 Oct    Fall Holiday

24 Oct    Electron Spin and Atomic Term Symbols (7-5 to 7-7)
26 Oct    Significance of Hydrogen
28 Oct    Exam #2

31 Oct   Helium Atom and the Variational Principle (7-9, 8-1)
02 Nov   Trial functions and the Secular Determinant (8-2 to 8-3)
04 Nov   Perturbation Theory (8-4 to 8-5)

07 Nov   Helium Atom again, Hartree-Fock Equations (9-1 to 9-3)
09 Nov   Pauli Principle (9-4 to 9-5)
11 Nov   Term Symbols, Aufbau Principle, Hund's Rules (9-9 to 9-11)

14 Nov   Born-Oppenheimer Approximation, Hydrogen Molecule Ion (10-1 to 10-2, 10-4)
16 Nov   Energies of Molecular Orbitals (10-3, 10-5 to 10-7)
18 Nov   Homonuclear Diatomics, Molecular Orbital Theory (11-1 to 11-3)

21 Nov   Polyatomics and Hybridization Theory
23 Nov   Thanksgiving
25 Nov   Thanksgiving

28 Nov   Post-Thanksgiving Review and Q&A
30 Nov   Exam #3
02 Dec   Electronic Transitions, Franck-Condon Principle

05 Dec   Huckel Theory for pi-systems (10-5 to 10-6)
07 Dec   Huckel Theory for pi-systems (10-5 to 10-6)
09 Dec   Nature of the Chemical Bond

12 Dec   Nature of the Chemical Bond

Final Exam is Monday, Dec 19, 11am-1pm.


Some links (if you have good ones, suggest them to me)
Blackbody Radiation at Hyperphysics (Georgia State U)
Photoelectric Effect Animation at Lewison-Porter Central School
Bohr's Theory of the Hydrogen Atom from Walter Fendt's pages.
Experiments on Wave Interference at Colorado's Physics 2000 pages
How Small is an Elementary Particle at Ask Ethan (Forbes)
Derivation of the Classical Wave Equation at Wolfgang Christian's web site, Davidson College.
Euler's formula on Wikipedia.
Strings, standing waves and harmonics at the University of New South Wales.
Quantum Mechanics by Kristel Michielsen and Hans De Raedt.

Back