Chemistry 412: Electronic Structure of Atoms and Molecules

Course Level: 
Fourth Year
Academic Year: 

Alex Wang, Chemistry D334,

Course Content:

  1. Review - Dirac notation, superposition of states, matrix mechanics
  2. Born-Oppenheimer approximation, nuclear and electronic Hamiltonians, atomic units, potential energy surfaces, reaction coordinates, transition states, vibrational motion
  3. Electronic wavefunctions, Slater determinants, Pauli Principle, molecular orbitals, basis sets, symmetry 
  4. Variational theorem, Hartee-Fock self-consistent-field method, Koopmans' and Brillouin's theorems
  5. Semiempirical methods
  6. Electron correlation methods, Møller-Plesset perturbation theory, full configuration interaction, coupled-cluster methods, multi-configuration self-consistent-field method, multi-reference configuration interactions
  7. Density functional theory, Hohenberg-Kohn theorems, Kohn-Sham method, discussion of various functionals
  8. Comparison of different methods, accuracies, convergence issues

Computational Requirements:

Students will be required to perform calculations using a software package called WebMO. This requires access to a computer with a java-enabled web browser.