Fall 2007

Administrative Information

Class meets: MWF 10:10-11:05am in ST 129
Required Class Text: Physical Chemistry: A Molecular Approach by Donald A. McQuarrie and John D. Simon (ISBN 0-935702-99-7)
Recommended (but not required): Applied Mathematics for Physical Chemistry, 3rd edition by James R. Barrante

Instructor: Dr. Jeremy Kua
Office: SCST 381
Phone: x7970 or (619) 260-7970
E-mail:
Office hours: Mon 1:30-3pm, Tue 2:30-4pm, Thu 11am-noon and 2:30-3:30pm
Class web site:  http://home.sandiego.edu/~jkua/chem311fall07.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 a brief introduction to spectroscopy. We will also delve briefly into the use of computers in quantum chemical calculations.

Course requirements:
1. There will be four 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 (recommended, but not required).

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%
                4 Exams @ 14% each               56%
                Final Exam                                30%
4b. If you do better on the Final Exam than your cumulative grade in the class up to just before the Final, then your Final Exam grade will be your final grade. If not, the Final will just count for 30% of the grade.
4c. 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.
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 without authorization from the instructor is considered a breach of academic integrity.

Removed

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 1-5)
07 Sep    deBroglie hypothesis, Bohr's Atomic Theory (1-5 to 1-8)

10 Sep    Heisenberg Uncertainty Principle (1-9), Wave Equation (2-1 to 2-3)
12 Sep    Wave Equation (2-4)
14 Sep    Schrodinger Equation, Operators, Eigenvalue Problem (3-1 to 3-3, 4-6)

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

24 Sep    Quantum Tunneling
26 Sep    Exam #1
28 Sep    Harmonic Oscillator (5-1 to 5-3)

01 Oct    Harmonic Oscillator (5-4 to 5-7)
03 Oct    Polar Coordinates, Rigid Rotor (5-8 to 5-9)
05 Oct    Hydrogen Atom (6-1 to 6-3)

08 Oct    Hydrogen Atom (6-3 to 6-5)
10 Oct    Hydrogen Atom (6-5 to 6-8)
12 Oct    Variational Principle (6-9, 7-1)

15 Oct    Trial functions and the Secular Determinant (7-2 to 7-3)
17 Oct    Perturbation Theory (7-4)
19 Oct    FALL HOLIDAY (no class)

Updated because of the fires...

29 Oct    Exam #2
31 Oct    Helium Atom, Hartree-Fock Equations (8-1 to 8-3)
02 Nov   Pauli Principle, Koopmans' Approximation (8-4 to 8-7), and very briefly Term Symbols (8-8 to 8-10)

05 Nov   Born-Oppenheimer Approximation, Hydrogen Molecule Ion (9-1 to 9-5)
07 Nov   Homonuclear Diatomics, Molecular Orbital Theory (9-4 to 9-7)
09 Nov   Molecular Orbital Theory (9-8 to 9-15)

12 Nov   Hybrid Orbitals (10-1 to 10-2), MO Theory for Polyatomics (10-3 to 10-4)
14 Nov   Huckel Theory for pi-systems (10-5 to 10-6)
16 Nov   Huckel Theory for pi-systems (10-5 to 10-6)

19 Nov   Exam #3     [Note: moved from 16 Nov.]
21 Nov   THANKSGIVING (no class)
23 Nov   THANKSGIVING (no class)

26 Nov   Rotational and Vibrational Spectroscopy (13-1 to 13-2)
28 Nov   Coupling of Rotation and Vibration (13-3 to 13-5, 13-8)
30 Nov   Electronic Spectra, Franck-Condon Principle, Selection Rules (13-6 to 13-7, 13-11 to 13-13)

03 Dec   Character Tables and Group Theory (12-2, 12-6)
05 Dec   Vibrations in polyatomics (13-9 to 13-10, 13-14)
07 Dec   Exam #4

10 Dec   Nature of the Chemical Bond
12 Dec   Nature of the Chemical Bond
14 Dec   Review

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