Chemistry 331               Introduction to Quantum Chemistry

Instructor:      D. G. Leaist, Office PSC3072, Lab PSC 3020

Email:  dleaist@stfx.ca
Telephone:  867-5372

General Description:  Chemistry 331 introduces the basic ideas and applications of quantum theory, quantum chemistry, and statistical mechanics, emphasizing energy levels and how they are occupied. The postulates of quantum mechanics will be developed and used to solve a variety of problems, including blackbody radiation, free particles, barrier penetration and tunnelling, the particle in a box, harmonic oscillators, rigid rotators, atoms, and molecules. The methodology and interpretive nature of quantum mechanics will be stressed and the connection between theory and experiment will be emphasized. The relationship between the properties of individual atoms, molecules, and matter made up of atoms and molecules will be discussed and illustrated. Prerequisite:  Chemistry 232  Followed by: Chemistry 332










Assignments:   Five problem sets will be assigned to cover the course material.

Course Mark:
       





             Course Outline

1. Brief Summary of Classical Mechanics: Newton's Laws.  Hamilton's equations of motion in Cartesian coordinates.  Other
            coordinate systems.

2. The Need for Quantum Mechanics: Quantization of energy.  Wave nature of matter.  The uncertainty principle.  Failure of
            classical mechanics for blackbody radiation, low-temperature heat capacities, photoelectric effect, atomic spectra.

3. Postulates of Quantum Mechanics: Connection between classical and quantum mechanics.  The postulates or laws
            of quantum mechanics.  Stationary states.

4. Some One-Dimensional Systems: The free particle problem. Beam-potential barrier problems.  Quantum mechanical
            tunnelling. Energy levels for a particle in a box. Applications.

5. Important Theorems: Commutators. Self-adjoint or Hermitian operators.  Quantum numbers. Examples.

6. One-Dimensional Harmonic Oscillator: Raising and lowering operators. Energy levels and wave functions.  Properties of the
            harmonic oscillator.  Transition selection rules.  Zero-point energy.  A model for a vibrating molecule. Vibrational
            spectroscopy and diatomic molecules.  Other applications.

7. Multi-Dimensional Problems: Three-dimensional free particle, particle in a box, and harmonic oscillator problems. Degenerate
            energy levels. Applications.

8. Multi-Dimensional Problems with Spherical Symmetry: Quantum numbers. The rigid rotator. Rotational spectroscopy of
            diatomic molecules. Selection rules. Bond lengths. Vibrational-rotational spectra. The radial and angular parts of the wave
            functions for one-electron atom and ion:  energies, spectra and selection rules. Average values of properties. Probability
            density plots. Directed atomic orbitals.
Final Exam
40%
Midterm Exam
30%
Labs
20%
Problem Sets
10%


Text:
None required. Lecture, tutorial and laboratory notes will be provided.
Lectures:
Three per week.
Tutorials:
Six three-hour tutorials.
Labs:
Four laboratory periods.
1) Diffraction and the Uncertainty Principle
2) Blackbody Radiation
3) Absorption Spectra for Conjugated Dyes and the Particle in a Box
4) Isotope Effects in Infrared Spectroscopy