CHEM 542 - Quantum Chemistry - Fall 2001

Meetings: 174 SES, 2-3 PM on M-W-F

Lecturer: Tim Keiderling -- Office: 5407B -- e-mail: tak@uic.edu

Questions/Problems - any day after class or by appointment - x6-3156

Grader: Dae-Hyuk Kang, e-mail: dkang3@uic.edu or at his lab: 5319 SES

This course is a graduate level course on concepts of quantum mechanics as used in chemistry with a primary orientation toward molecular problems, which however, may not be explicitly addressed until the second semester, Chem 543. The content is similar but the level of detail and rigor is beyond that taught in our physical chemistry sequence to the B.S. undergraduates (eg. Chem 444). The pace of the course will assume that the student is familiar with the content of such an undergraduate survey course. While many quantum mechanics courses start with the same topics as this one (in which we start at the beginning), q.m. is a subject best learned by repeated application -- at ever increasing levels of rigor. Consequently, there will be some overlap with the undergraduate curriculum and will also be some places where the student will be expected to re-learn (Review) material by reading on his/her own. This is a theory course, rather than an applications course, and is the basis for many of our advanced physical chemistry courses here at UIC. Mastery of the material in this course is expected of all physical chemistry students and will be necessary to pass the cumulative exams in physical chemistry. However, the material covered, if not the rigor, is also essential for many other students in analytical, physical-organic, biophysical and physical inorganic chemistry. Since it is a rigorous course and since you may not have as much background as some classmates, it should not be surprising if the work required for Chem542 seems intensive this semester. That is normal and to be expected. However, after you give that effort, you will equal your colleagues in understanding and ability. For this your reward will be much greater facility with all the aspects of modern chemistry that you have presumably come here to learn. Think of it as empowerment!

REQUIREMENTS: There will be regular periodic assigned homework that will be graded for effort and method used (not for answers) and suggested readings from other texts to illustrate the lectures.

EXAMS: There will be a Final exam which will reflect the entire course and there will be an hour exam to gauge your progress, probably in mid October, but possibly one even at the end of September.

TEXTBOOK: "Quantum Chemistry" 5th Edition by Ira N. Levine, Prentice Hall, 2000. The course will not follow this book directly, but most of the material in the course will be found in the topics covered in the book. It is available from the bookstore, but some used versions may be available from older students. Also, in my opinion, the previous version is very similar (4th Ed.) and would be useful to you (and cheaper!) if you developed a means of copying the problems from the 5th Ed. It would be possible to share a text, but it will be very hard to get through the entire course without access to the text since I will assign some homework problems from the text. I will put some other useful books on reserve in the Science Library. I strongly urge you to make use of more than one text so as to get different explanations of the same material. When lectures are drawn from alternate sources, I will try to give appropriate references. Please inform me if the bookstore runs out of texts.

CLASS MEETINGS. We will need to schedule an extra hour each week to make up for missed classes and allow further discussion or problem solving time. There are 3 meetings per week already scheduled, which should be free of conflict.

TOPICS: See attached sheet. (It may prove useful to alter the order and timing of each topic as the class evolves during the semester.)

ALTERNATE TEXT BOOKS:

Mark A. Ratner, George C. Schatz, Introduction to Quantum Mechanics in Chemistry, Prentice-Hall, 2001, conceptually based, with a structure reflecting the course, but not as complete as Levine, simple but terse, precedes following (Chap in Topics)

Mark A. Ratner, George C. Schatz, Quantum Mechanics in Chemistry, Prentice-Hall, 1993, more advanced topics including time-dependent phenomena, Nothwestern text

Michael D Fayer, Elements of Quantum MechanicsOxford, 2001, Stanford text, emphasis on time dependent formalism, more on matrix and Dirac methods (Chap in Topics)

Clifford E. Dykstra, Introduction to Quantum Chemistry, Prentice-Hall, 1993, stripped down version of the following

Clifford E. Dykstra, Quantum Chemistry and Molecular Spectroscopy, Prentice-Hall, 1991, good survey book, reflects Urbana course (Chap in Topics)

J. E. House, Fundamentals of Quantum Mechanics, Academic, 1998, Illinois State book, simpler approach

Peter W. Atkins, Molecular Quantum Mechanics, 2nd Ed., Oxford, 1983, a book sort of between Chem 444 and 542, very good on concepts, see below, source of many lecture comments (Chap in Topics), (3rd Ed. Atkins and Friedman, 1997)

Peter W. Atkins, Quanta, Handbook of Concepts, 2nd Ed., Oxford, 1991--not a text but a dictionary or encyclopedia of terms, might be useful reference when confused over meaning of a concept, not useful for formalism

John Lowe -- Quantum Chemistry, 2nd Ed. Academic, 1993 -- lots of detail on MO theory (Chap in Topics)

Linus Pauling & E. Bright Wilson -- Quantum Chemistry, (Dover) --first book for chemists, worked out model problems

Walter Kauzman -- Quantum Chemistry (academic 1957)-- classic (after P&W), nice problems, dated notation

Daniel C. Harris & Michael Bertolucci --Symmetry and Spectroscopy, (Dover) -- great, simple spectroscopy text, lots molec. examples, good for Chem 444

Peter Bernath -- Spectra Atoms and Molecules--relatively advanced (Chem 543)

Walter Struve -- Fund. Molecular Spectroscopy--great molec. point of view (Chem 543)

W. H. Flygare -- Molecular Structure and Dynamics, Prentice-Hall, 1978 -- advanced

Schedule of Topics for Chem 542 Fall 2001

Topic: Book:

chapter à

Levine

Atkins

(Molec.

qm, 2nd)

Ratner Schatz-

(Intro.)

Dykstra

(q.m+

spectr.)

Fayer

Lowe

Introduction and review, then Techniques: Postulates, wave functions, Hermitian operators, eigenvalues, expectation values, commutation, uncertainty principle

1,3,7

1,2,5

1,2

2,3

2,4,5

1,6

Schrodinger Equation for simple systems: particle in a box, harmonic oscillator,

matrix representation of Q.M.

2,3,4,6

2,3,4

3, 5

3,5,8

5,6

2,3,4,9

Hydrogen atom solution, include:

separation of variables, spherical harmonics –may switch with next section (?)

6

4,9

4,6

5,9

7

4

Angular momentum, classical (vectors) and Q.M., operators:Lz and L2, raising and lowering operators

5,6

6

4

5,9

15

4

Approximation techniques: variation methods, perturbation theory (non-degenerate and degenerate), multielectron problems, WKB (?), tunneling (?)

8,9,

14(?)

8

5,7

4,8

9,10

6,7,12

Atomic structure and spin: many electron atoms, Pauli principle, He-atom example, orbital approximation, Li example, Hartree Fock SCF principle

6,10,11

9

7,8,9

9

16

5

Coupling of angular momenta (Russell- Saunders), spin-orbit interaction, Hund’s rule, atomic spectra (?)

11

6

9

5,9

16

5

Diatomic molecules: Born-Oppenhiemer approx., H2+, LCAO-MO approach, Valence bond vs. MO, homonuclear diatomic properties, HF-SF MO, diatomic spectra (?), nuclear motion and consequences, (??)Hellman-Feynman and Virial theorems

13,14

10,11,

12(?)

10,11

10,6(?)

17

14,11

(It may prove useful to alter the order and timing of each topic as the class evolves during the semester. The overall goal is to cover the equivalent Chap. 1-11, 13, 14 in Levine; but usually we run out of time and leave some material to be covered in Chem. 543)

Scheduling survey -- Chem 542 -- F 2001 -- Keiderling

I need to know your schedules today to find time for an extra session:

Below give me the following information, and hand in after class:

Name___________________________________

e-mail address:______________________________

Entering class (or quarter, eg. F'01)______________

Will you take course for Credit__________ or audit?_________

Have you completed: Chem346,444, _____YES/____NO

or equiv._____ Where__________Text____________

Propose a time and day that with minimal conflicts for an extra session:

Time:___________Day:________

Current schedule (place an X over those time slots where you are currently

taking or teaching a class):

Time:\Day:

Mon

Tues

Wed

Thurs

Fri

9

          

10

          

11

      

XXXX

  

12

          

1

          

2

XXXX

  

XXXX

  

XXXX

3

          

4

  

XXXX

  

XXXX