QUANTUM CHEMISTRY (SS 2006)

21 311 V/Ü (2+2)

Contents of the lecture
 

• Revision of basic principles of PC II
  Mathematical background and postulates of the quantum mechanics
  Angular momentum, the Hydrogen atom and atomic orbitals
  About the electron spin

• Approximate methods
  Variational principle
  Perturbation theory
  Many-electron atoms
  The Pauli principle and Slater determinants
  Potential energy surfaces and chemical reactions

• The Born-Oppenheimer approximation
  Adiabatic and diabatic curves, avoided crossings and conical intersections

• Ab initio methods
  Hartree-Fock approximation
  LCAO-MO tTheory
  Roothaan-Hall equations
  Basis sets
  Post Hartree-Fock methods
  Correlation energy
  Configuration interaction methods
  Mĝller-Plesset Theory

• Semiempirical methods
  Approximations
  Hückel
  Density functional theory
  Kohn-Hohenberg-Theorems
  Density functionals
  Introduction to force fields and molecular modelling

Literatur

• N. Levine, "Quantum Chemistry". Prentice-Hall International, Inc. Englewooks Cliffs, New Jersey, 4th Edition, 1991 (oder 5th Edition).
• D. A. MacQuarrie, "Quantum Chemistry". Oxford University Press, Oxford, 1983.
• A. Szabo and N. S. Ostlund, "Modern Quantum Chemistry". MacMillan, New York, 1982.
• W. Kutzelnigg, "Einführung in die Theoretische Chemie". Verlag Chemie, Weinheim, 1975.
• J. Reinhold, "Quantentheorie der Moleküle". Verlag: Teubner Studienbücher, Stuttgart, 1994.