Chem 273 -- Spring 2008

Chemistry 273
Symmetry and Applications to Quantum Mechanics

Spring 2008

TuTh
10:00-11:45 A.M.
101 Thimann Laboratory

  • Announcements

  • Class Handouts

  • On-Line Questions and Answers

  • Course Information

  • Syllabus

  • Instructions for Mathematica, Matlab, GAUSSIAN

    Instructor: Gene Switkes
    Office: 156 (office) or 157 (lab)
    Physical Science Building
    Phone: X 9-2000/9-2203(lab)
    email gene@chemistry
    Office Hours: W 2:30- 3:30
    Text: Molecular Symmetry
    and Group Theory    ,
    by Robert L. Carter


    • On reserve

    1. Chemical Applications of Group Theory, By F. A. Cotton, QD461.C65 1990
    2. Quantum Chemistry, by J. P. Lowe, QP462.L69
    3. Symmetry Orbitals and Spectra, M. Orchin and H. H. Jaffee, QD461.073
    4. Group Theory and Symmetry in Chemistry, L. H. Hall, QD461.H17
    5. Molecular Orbital Theory for Organic Chemists, A. Streitweiser, QD255.S88
    6. Group Theory and Quantum Mechanics, M. Tinkham, QC174.5.T54
    7. The Conservation of Orbital Symmetry, R. B. Woodward and R. Hoffman, QD461.W75

    Course Outline

     Topics to be covered:

    1. Bonding and elctronic wavefunction calculations

      1. Review of the foundations of molecular quantum mechanics

      2. Bonding and elctronic wavefunction calculations

      3. Molecular orbitals for polyatomic molecules

        1. Variation principle and the matrix formulation of quantum mechanics
        2. L.C.A.O. m.o. theory
          1. Effective hamiltonians and basis sets
          2. Huckel method
          3. Hartree-Fock method
          4. Application of m.o. theory in calculating electron densities, bond orders, and energies in polyatomic molecules
          5. Hands-on m.o. calculations

    2. Group Theory and the Schrödinger equation

      1. Theoretical basis for symmetry classification of wavefunctions

      2. Group theoretical considerations

        1. Symmetry operations
        2. Identification of molecular point groups
        3. Mathematical properties of groups
        4. Classes, irreducible representations, character tables

    3. Application of group theory to molecular bonding

      1. Symmetry classification of m.o.’s

      2. Generation of SALCS

      3. Direct products and state symmetries

      4. Integral evaluation using symmetry

      5. Application to metal-ligand bonding

    4. Application of group theory to spectroscopy

      1. Review of the semi-classical theory of spectroscopic transitions

      2. Electronic spectra

        1. Transition probabilities and polarization using group theory
        2. Vibrational structure and the Franck-Condon Principle

      3. Vibrational spectroscopy

        1. Hamiltonian for nuclear motion and the harmonic oscillator approximation
        2. Normal modes and identification of translational and rotational modes
        3. Relevant operators and group theoretical selection rules for infrared and Raman spectroscopy

    5. Other applications of group theory
      1. Reactivity and the Woodward-Hoffman rules

        1. Correlation diagrams
        2. Non-crossing rule
        3. Symmetry and reaction pathway
        4. Applications

      2. Optical activity

        1. Basic concepts
        2. Application to polynucleotide and polypeptide structure determination