Quantenchemie III / Quantum Dynamics in Chemistry

Summer term 2019

The class will consist of a two hour lecture (13:15 – 14:45) and an exercise session (15:00-16:30)

Start: April 02, 2019; 13:15
End: July 9, 2019; 16:30
Location: Universität Hamburg, Institut für Anorganische und Angewandte Chemie
Room: Seminar Room 437

Topics:
In this class we will follow up on the Born-Oppenheimer approximation and concern ourselves with the
motion of nuclei, i.e., of atoms and molecules, during chemical processes. The basic quantum
mechanical concepts necessary to describe this theoretically will be introduced and applied to different
situations. We will also discuss the classical limit of several of the concepts. If time permits, situations
where the Born-Oppenheimer approximation breaks down will be explored.
The class will cover:

  • time-dependent Schrödinger equation
  • translation, rotation and vibration of molecules
  • time-dependent perturbation theory
  • radiation(light)-molecule interaction and spectroscopy
  • density matrices, correlation functions
  • microscopical description of chemical reactions
  • path integrals
  • non-adiabatic electronic transitions, breakdown of the Born-Oppenheimer approximation
Literature:
D. J. Tannor: Introduction to Quantum Mechanics: A Time-Dependent Perspective
G. C. Schatz, M. A. Ratner: Quantum Mechanics in Chemistry
A. Nitzan: Chemical Dynamics in Condensed Phases
R. P. Feynman, A. R. Hibbs: Quantum Mechanics and Path Integrals
W. Domcke, H. Köppel, D. Yarkony (Eds.): Conical Intersections

Lecture notes:

Icon Chapter 0 (3.2 MB)
Icon Chapter 1 (3.7 MB)
Icon Chapter 2 (3.8 MB)
Icon Chapter 3 (2.1 MB)
Icon Chapter 4 (3.2 MB)
Icon Chapter 5 (1.5 MB)
Icon Chapter 6 (2.0 MB)
Icon Chapter 7 (2.9 MB)
Icon Chapter 8 (3.4 MB)

Exercise Sheets:

Icon Sheet 1 (72KB)
Icon Sheet 2 (70KB)
Icon Sheet 3 (50KB)
Icon Sheet 4 (50KB)
Icon Sheet 5 (68KB)
Icon Sheet 6 (42KB)
Icon Sheet 7 (63KB)
Icon Sheet 8 (61KB)
Icon Sheet 9 (57KB)
Icon Sheet 10 (38KB)
Icon Sheet 12 (73KB)
Icon Sheet 13 (55KB)

Previous Versions

Winter term 2017/2018