Quantenchemie III / Quantum Dynamics in Chemistry

Winter term 2017/2018

The class will be held as a two week block course. It will consist of a three hour lecture in the morning (9:30 –12:30) and an exercise session in the afternoon (14:00-15:00)

Start: March 05, 2018; 9:30
End: March 16, 2018; 15:00
Location: Universität Hamburg, Institut für Physikalische Chemie
Room: Seminar Room 160

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 (16.5 MB)
Icon Chapter 2 (16.3 MB)
Icon Chapter 3 (8.2 MB)
Icon Chapter 4 (14.6 MB)
Icon Chapter 5 (6.8 MB)
Icon Chapter 6 (9.0 MB)
Icon Chapter 7 (13.5 MB)
Icon Chapter 8 (15.1 MB)

Exercise Sheets:

Icon Sheet 1 (85KB)
Icon Sheet 2 (52KB)
Icon Sheet 3 (57KB)
Icon Sheet 4 (64KB)
Icon Sheet 5 (63KB)
Icon Sheet 6 (61KB)
Icon Sheet 7 (57KB)
Icon Sheet 8 (74KB)
Icon Sheet 9 (55KB)

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