270039 SE Theory of the hydrogen bond (2010W)

2.00 ECTS (2.00 SWS), SPL 27 - Chemie

Continuous assessment of course work

Vorbesprechung: Mittwoch, 6.10, 11.00 Uhr
Institut für Theoretische Chemie, Währinger Strasse 17, 4.Stock, Zimmer 416

Details

Language: German

Lecturers

Alfred Karpfen

Classes

Currently no class schedule is known.

Information

Aims, contents and method of the course

(1) Theory of the intermolecular interaction (Born-Oppenheimer approximation, Interaction at large and intermediate distances, MO-methods, methods for the calculation of the correlation energy, empirical potentials)
(2) Results for specific dimers (Rage gas - rare gas, rare gas - dipole molecule,¿..)
(3) Hydrogen bonding in dimeric complexes
(4) Non-addivity of intermolecular interaction (experimental and theoretical results, from dimers to clusters uand molecular crystals)
(5) Experimental results (gas phase molecular spectroscopy, matrix, spectroscopy,¿)
(6) Hydrogen bonding in biopolymers
(7) Applications with the aid of the program system Gaussian.
Methods: Compulsory attendance, lectures and exercises
Rating: Collaboration, oral exam.
Literature: Handouts of lectures.

Assessment and permitted materials

Minimum requirements and assessment criteria

Introduction to the calculational methods of quantum chemistry and execution of selected examples.

Examination topics

Reading list

Association in the course directory

TC-2

Last modified: Fr 31.08.2018 08:55