Introduction to Quantum Chemistry

General Information:

Time: MWF 8:30-9:20 Place: 139 Shrenck Hall

Course Summary: An introduction to the fundatmental concepts of quantum chemistry, group theory and spectrscopy. Prerequisites: Math 22, Physics 25 or equivalents.

Website: www.umr.edu/~pchem/qchem/qchem.shtml All handouts, problem sets, etc. will be posted to this sight.

Electronic Mailing List: qchem-l@umr.edu This mailing list is provided to allow students enrolled in the course to contact the class and the instructor. It may be used for asking questions of your fellow classmates. Announcements from the instructor will be sent via this list.

Course Bulletin Board: In addition to the course website and electronic mailing list, course announcements and handouts will be posted on an old fashioned bulletin board located outside of room 345/346 Schrenk Hall.

Instructor: Dr. Scott Kirkby

Office: 344 Schrenk Hall

Phone: 573-341-4449 Email: skirkby@umr.edu

Office Hours: Mon., 10:00-12:00

Individual assistance may also be obtained by appointment or by emailing questions to the instructor.

Text: McQuarrie, D. A. and Simon, J. D. Physical Chemistry, A Molecular Approach, University Science Books, Sausalito, California 1997. A solution manual for the text is also available: Cox, H. Problems and Solutions to Accompany McQuarrie and Simon Physical Chemistry, A Molecular Approach; University Science Books, Sausalito, California 1997.

Grading:

The midterm tests will not be explicitly cumulative, but material from previous tests may be required to complete the current work. The final exam is cumulative. It will, however, emphasize the last quarter of the course. One 8.5 x 11 inch sheet of paper containing anything the student wishes may be used during the tests and final exam. The only stipulation is that the sheet is hand prepared, that is, no computer printouts, photocopies or other such pages may be used. There will be no make-up exams or assignments. If you miss more than one midterm the remaining midterm and the final exam will still compose 80% of your grade.

Calculators: Non programmable scientific calculators are permitted for use on the midterm tests and the final exam. Programmable calculators may only be used if the student can demonstrate, to the satisfaction of the test proctor, that the memory is free of stored information.

Calendar: A PDF formatted calendar of important dates for the course is available.

Poster Presentation: Working in pairs, students will prepare a poster, in the style of a scientific poster, on any topic in quantum chemistry or spectroscopy. These posters will be presented at the end of term. As intermediate steps in the preparation of the poster, an abstract of the topic must be submitted by 11 October 2002, and a “story board” or equivalent outline must be submitted by 11 November. Grading of the posters will be by the other students and the instructor.

Conversion to Letter Grades:

This course is an introduction to quantum chemistry. The material is often very abstract and highly mathematical. It cannot be learned the night before a test. It can only be mastered by working problems. Please make every attempt to keep up and do not hesitate to ask questions both in and out of class.

Practice Test Problems: Each week a practice test problem will be handed out. The solution, with annotations explaining the awarding of points, will be posted the following week.

Lecture Titles:

1. The Denouement of 19th Century Classical Mechanics
2. Planck's Quantum Hypothesis and the Hydrogen Atom Spectrum
3. de Broglie's Postulate and the Heisenburg Uncertainty Principle
4. The Classical Wave Equation: Model for a One Dimensional Vibrating String
5. The Schrödinger Equation
6. Particle in a Box: A Mathematical Model for One Particle Problems
7. Electrons in a Box: A Model for Conjugated Polyenes
8. Postulates and Principles of Quantum Mechanics
9. The Time-Dependent Schrödinger Equation
10. Putting it All Together: Selected Particle in a Box Problems
11. The Classical Harmonic Oscillator
12. The Quantum Mechanical Oscillator
13. Test Review
14. The Rigid Rotator
15. The Schrödinger Equation for the Hydrogen Atom
16. Wave Functions for the Rigid Rotator
17. Hydrogen Atomic Orbitals
18. The Variational Method
19. Perturbation Theory
20. Selected Problems From Our Model Systems
21. An Approximate Solution for the Helium Atom
22. Multielectron Atoms and the Hatree-Fock Method Note: Both Lectures on Monday 21 October 2002
23. Electron Spin
24. Atomic Spectra, Term Symbols and Hund's Rules
25. The Born-Oppenheimer Approximation and the Chemical Bond
26. Bonding is a Quantum Mechanical Phenomenon
27. Molecular Orbital Theory
28. Molecular Term Symbols
29. Bonding in Polyatomic Molecules
30. Selected Problems: Multielectron Systems
31. Why is Water Bent? Delocalized Bonding
32. Pi Bonding
33. Group Theory - The Exploitation of Symmetry
34. The Matrix Representation of Symmetry Operators
35. Character Tables and Irreducible Representations
36. Molecular Spectroscopy
37. Vibrations in Polyatomic Molecules
38. Selected Problems: Bonding, Group Theory and Molecular Spectroscopy

The currently available set may be downloaded here.

Gas Phase IR Spectrum of HCl

Note: You will also be responsible for all of the mathematics covered in Math Chapters A-F.

Course Notes: Elementary lecture notes are available for download. These notes are not meant to be complete, merely an additional aid to the student. No assurances are given for their correctness. The textbook should be assumed to be correct in all conflicts between it and these notes.

Suggested Problems:

Chapter 1: 1, 3, 8, 12, 15, 17, 22, 23, 26, 37, 38, 42

Chapter 2: 1, 3, 5, 6, 7, 9, 10, 13, 16, 18, 20, 21

Chapter 3: 1, 2, 3, 7, 10, 11, 17, 22, 27, 28, 29, 34

Chapter 4: 1, 3, 4, 5, 8, 10, 11, 16, 19, 33, 35, 38

Chapter 5: 4, 5, 7, 13, 14, 18, 19, 21, 25, 37, 45, 47

Chapter 6: 1, 4, 10, 17, 18, 20, 22, 24, 26, 34, 46, 47

Chapter 7: 2, 3, 7, 8, 11, 15, 18, 20, 21, 24, 28, 29

Chapter 8: 1, 3, 5, 10, 19, 22, 26, 28, 30, 31, 39, 47

Chapter 9: 1, 2, 8, 9, 12, 13, 14, 19, 25, 26, 32, 40

Chapter 10: 1, 2, 5, 7, 8, 10, 19, 21, 31, 32, 37, 47

Chapter 12: 1, 2, 3, 4, 9, 11, 14, 18, 24, 27, 31, 36

Chapter 13: 1, 2, 3, 7, 11, 12, 14, 16, 20, 27, 38, 49

Note: Students are encouraged to attempt as many problems as required to become proficient with the course material in addition to those listed above. Questions at the end of each chapter in the text are numbered in the format: chapter number - question number, the question number above corresponds to the number in the given chapter.

Problem Sets: The following problem sets are available for download:

Old Midterms and Finals: The following old midterm tests and final exams, given by this instructor, are available for download:

Download a PDF formatted version of this page.

Last updated: 25 August 2002

Physical Chemistry Division

Chemistry Department

University of Missouri-Rolla

Other Chemistry Links