Download Chemistry 681 Introduction to Quantum

Chem 681
Quantum Chemistry
Chemistry 681
Introduction to Quantum Chemistry
Fall 2003
Course outline
1. Introduction and background
• Classical mechanics.
Particle dynamics.
Wave dynamics.
• Probability in QM
2-slit experiment.
Interference and exclusivity.
Heisenberg Uncertainty Principle.
2. Rules and tools of QM
• Schrödinger equation and wavefunction.
• Operators and measurements.
• Postulates of QM.
3. Two-level system
4. One-dimensional systems
• Qualitative analysis of 1D systems.
• Particle-in-a-box.
• Harmonic oscillator.
• 1D scattering. Barriers and tunneling.
• Particle-on-a-ring.
5. QM in 3 dimensions
• Particle-on-a-sphere and angular momentum.
• Two particles in 3D. Central force problem.
• H atom.
6. Approximate methods in time-independent QM
• Stationary state perturbation theory.
• Variational method: linear variational calculations.
7. Multielectron atoms
• QM of indistinguishable particles.
• Spin.
• Addition of angular momenta.
• Orbital approximation and multielectron wavefunctions.
• Self-consistent field (Hartree-Fock) theory.
G.S. Ezra
1
Cornell University
Chem 681
Quantum Chemistry
8. Molecules
• Born-Openheimer approximation.
• Molecular orbitals for diatomics.
• MO treatment of polyatomics.
9. Group theory and molecular symmetry
10. Time-dependent QM
• Time-dependent perturbation theory.
• Spectroscopy and selection rules.
G.S. Ezra
2
Cornell University