Fall 2005

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
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: M 1:30-3pm, Tu 2:30-3:30pm, W 1:30-3pm, Th 1:15-2:15pm
Class web site:  http://home.sandiego.edu/~jkua/chem311fall05.html

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 nine problem sets (the lowest problem set grade will be dropped). 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 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.

4a. Grade breakdown is as follows:
                Problem Sets                             16%
                4 Exams @ 14% each               56%
                Final Exam                                28%

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).
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).

6. Students are most welcome to come in during office hours. Outside of my office hours, if I'm in my office and not swamped with work, I will be happy to answer questions and discuss coursework. Most of the time, if I'm in my office and the door is open, you're welcome to stop by. 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.)

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.

02 Sep    Introduction, Failure of Classical Mechanics, Atomic Hydrogen Spectrum (1-1 to 1-5)

05 Sep    LABOUR DAY
07 Sep    deBroglie hypothesis, Bohr's Atomic Theory (1-5 to 1-8)
09 Sep    Heisenberg Uncertainty Principle (1-9), Wave Equation (2-1 to 2-3)
        [note: shorter class due to Mass]

12 Sep    Wave Equation (2-4)
14 Sep    Schrodinger Equation Operators, Eigenvalue Problem (3-1 to 3-3, 4-6)
16 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)
23 Sep    Quantum Tunneling

26 Sep    Exam #1
28 Sep    Harmonic Oscillator (5-1 to 5-3)
30 Sep    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)
07 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)
14 Oct    Trial functions and the Secular Determinant (7-2 to 7-3)

17 Oct    Perturbation Theory (7-4)
19 Oct    Exam#2
21 Oct    Helium Atom, Hartree-Fock Equations (8-1 to 8-3)

24 Oct    Pauli Principle, Koopmans' Approximation (8-4 to 8-7)
26 Oct    Term Symbols, Aufbau Principle, Hund's Rules (8-8 to 8-11)
28 Oct    Born-Oppenheimer Approximation, Hydrogen Molecule Ion (9-1 to 9-5)

31 Oct    Homonuclear Diatomics, Molecular Orbital Theory (9-4 to 9-7)
02 Nov   Molecular Orbital Theory (9-8 to 9-15)
04 Nov   Hybrid Orbitals (10-1 to 10-2)

07 Nov   MO Theory for Polyatomics (10-3 to 10-4)
09 Nov   Huckel Theory for pi-systems (10-5 to 10-6)
11 Nov   Exam#3

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

21 Nov   Character Tables and Group Theory (12-2, 12-6)
23 Nov   Vibrations in polyatomics (13-9 to 13-10, 13-14)
25 Nov   THANKSGIVING (no class)

28 Nov   Electronic excitations (15-1 to 15-2)
30 Nov   Lasers (15-3 to 15-8)
02 Dec   Exam#4

05 Dec   NMR Spectroscopy (14)
07 Dec   Computational Chemistry
09 Dec   Nature of the Chemical Bond

12 Dec   Nature of the Chemical Bond

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