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CHEM 6472: Quantum Chemistry and Molecular Spectroscopy

Description

This is a graduate-level course in quantum mechanics and its application to atomic and molecular systems and spectroscopy. We review such mathematical prerequisites as complex vector spaces, eigenvectors and eigenvalues, operators, inner products, dual spaces, and commutators. We then discuss the history and scope of quantum mechanics and the fundamental postulates. This framework is then applied to some simple illustrative problems such as the particle in a box, the free particle, and the harmonic oscillator. We discuss angular momentum and solve the rigid rotor and hydrogen atom problems. These model systems are used to explain the electronic spectroscopy of atoms and linear polyenes, rotational (microwave) spectroscopy, and vibrational (IR) spectroscopy. Approximate methods are considered next (the variational method and perturbation theory). The course briefly discusses spin and its application to ESR spectroscopy. An introduction is provided into the details of the interaction of light with matter. Electronic structure of atoms and molecules and the Born-Oppenheimer approximation is discussed, along with rovibrational spectroscopy and the Franck-Condon approximation.

Meetings: Tues/Thurs 9:30-11:00, Boggs 3-46

Syllabus

HTML Syllabus HTML Format
PDF Syllabus PDF Format

Required Textbooks

  1. P. W. Atkins and R. S. Friedman, Molecular Quantum Mechanics, 3rd ed. (Oxford University Press, Oxford, 1997).

Recommended Textbooks

  1. R. Shankar, Principles of Quantum Mechanics, 2nd ed. (Plenum, New York, 1994).

Supplementary Books of Possible Interest

  1. G. Strang, Linear Algebra and its Applications, 3rd Ed., (Harcourt Brace Jovanovich, San Diego, 1988).
  2. D. A. McQuarrie, Quantum Chemistry (University Science Books, Mill Valley, CA, 1983). Very readable introductory text.
  3. H. C. Ohanian, Principles of Quantum Mechanics (Prentice Hall, Englewood Cliffs, NJ, 1990). Interesting introductory text.
  4. I. N. Levine, Quantum Chemistry, 4th ed. (Prentice Hall, Englewood Cliffs, NJ, 1991). Covers most of the topics in this course at a slightly lower level.
  5. E. Merzbacher, Quantum Mechanics, 3rd ed. (Wiley, New York, 1998). Physics text comparable to Shankar but less verbose.
  6. I. N. Levine, Molecular Spectroscopy (Wiley, New York, 1975). Explains the quantum mechanical details behind spectroscopy.
  7. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: An Introduction to Advanced Electronic Structure Theory, 1st ed., revised (Dover, 1989). Parts of chapters 1-3 cover Unit V.

Problem Sets

PS1 PDF Problem Set 1
PS2 PDF Problem Set 2
PS3 PDF Problem Set 3
PS4 PDF Problem Set 4
PS5 PDF Problem Set 5
PS6 PDF Problem Set 6 (practice only)
PS7 PDF Problem Set 7
PS9 PDF Problem Set 8 (practice only)

Notes

Announcements


© 1999-2002 The Sherrill Group
Georgia Institute of Technology
Last Modified: March 29, 2002