Fall 2018

Administrative Information

Class meets: MWF 10:10-11:05am in SCST 130
Required Class Text: Quantum Chemistry, 2nd ed. by Donald A. McQuarrie (ISBN 13: 978-1-891389-50-4)

Instructor: Dr. Jeremy Kua
Office: SCST 381
Phone: x7970 or (619) 260-7970
E-mail:
Office hours: Mon 12:45-2pm, Tue 3-4:15pm, Wed 12:45-2pm, Thu 10-11:15am
Class web site:  http://home.sandiego.edu/~jkua/chem311fall18.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. 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. Be sure to show how you arrived at your answer, particularly if you got help from a classmate. Intermediate steps must be shown (you'll need to show these on Exams too).
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        87-100%
                B        74-86%
                C        61-73%
                D        48-60%
                F         0-47%
Appended + and - will approximately constitute 2% widths at either end of the scale for A-D grades.

5a. Note the Three stages of a Problem Set:
  • Before the "Finish By" date, try your best to finish the Problems. Come by my office if you get stuck and need some help!
  • In class, on the "Finish By" date, I will hand out the solutions. You will then have the opportunity to add comments to your Problem Set in a different color describing how your answer might have been improved or where you got stuck and why.
  • On the "Due Date", turn in your Problem Set. I will look through it and assign you a grade. Generally you will get full credit if you made a good faith effort to follow the two-color scheme above.
5b. You may opt NOT to turn in a problem set because you hardly worked on it, i.e., completed less than half before the "Finish By" date. 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 struggling your way through the Problem Set is a good way to learn the material and prepare for exams.
5c. 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, 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).
5d. You may optionally choose to replace one of your previous exam scores (likely the lowest one) by submitting evidence that you really do understand the relevant material. Click here for guidelines.

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 solution set from current or previous years without authorization from the instructor is considered a breach of academic integrity that carries consequences. (You also don't learn the material by looking at the answers first!) Better to not turn in your problem set, then attempt to pass off someone else's answers as your own.

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

05 Sep    Introduction, Failure of Classical Mechanics, Atomic Hydrogen Spectrum (1-1 to 1-6)
07 Sep    deBroglie hypothesis, Bohr's Atomic Theory (1-5 to 1-12)

10 Sep    Heisenberg Uncertainty Principle (1-13 to 1-14), Wave Equation (2-1 to 2-3)
12 Sep    Wave Equation (2-3 to 2-4)
14 Sep    Schrodinger Equation, Operators, Eigenvalue Problem (3-1 to 3-3)

17 Sep    Particle in a one-D box (3-4 to 3-6)
19 Sep    Expectation values, Heisenberg again (3-7 to 3-8)
21 Sep    Particle in a three-D box (3-9), Postulates of QM, Hermitian operators (4-1, 4-2, 4-5)

24 Sep    Postulates of QM (4-3 to 4-6)
26 Sep    Quantum Tunneling
28 Sep    Exam #1

01 Oct    Classical Harmonic Oscillator (5-1 to 5-4)
03 Oct    Quantum Harmonic Oscillator, Hermite polynomials (5-6, 5-8 to 5-9)
05 Oct    Infrared Spectroscopy (5-7, 5-12)

08 Oct    Normal modes of vibration (5-11)
10 Oct    Angular Momentum, Rigid Rotor (6-1, 6-2, 6-8)
12 Oct    Rotational/Vibrational Transitions (6-3 to 6-5)

15 Oct    Rotational/Vibrational Transitions (6-3 to 6-5)
17 Oct    Hydrogen Atom (7-1)
19 Oct    Fall Holiday

22 Oct    Spherical Harmonics (6-6 to 6-7)
24 Oct    Hydrogen Atom Orbitals (7-2 to 7-3)
26 Oct    Electron Spin and Atomic Term Symbols (7-5 to 7-8)

29 Oct    Significance of Hydrogen
31 Oct    Exam #2
02 Nov   Helium Atom and the Variational Principle (7-9, 8-1)

05 Nov   Trial functions and the Secular Determinant (8-2 to 8-3)
07 Nov   Perturbation Theory (8-4 to 8-5)
09 Nov   Helium Atom again, Hartree-Fock Equations (9-1 to 9-3)

12 Nov   Pauli Principle (9-4 to 9-5)
14 Nov   Term Symbols, Aufbau Principle, Hund's Rules (9-9 to 9-11)
16 Nov   Born-Oppenheimer Approximation, Hydrogen Molecule Ion (10-1 to 10-2, 10-4)

19 Nov   Energies of Molecular Orbitals (10-3, 10-5 to 10-7)
21 Nov   Thanksgiving
23 Nov   Thanksgiving

26 Nov   Homonuclear Diatomics, Molecular Orbital Theory (11-1 to 11-3)
28 Nov   Electronic Transitions, Franck-Condon Principle
30 Nov   Polyatomics and Hybridization Theory

03 Dec   Catch-up Day
05 Dec   Exam #3
07 Dec   Huckel Theory for pi-systems (10-5 to 10-6)

10 Dec   Huckel Theory for pi-systems (10-5 to 10-6)
12 Dec   Nature of the Chemical Bond
14 Dec   Nature of the Chemical Bond

Final Exam is Monday, Dec 17, 11am-1pm.