270146 UE Computer Course in Theoretical Chemistry (2010W)
Continuous assessment of course work
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Ganztägig 31.01.-04.02.2011. Seminarräume d. Institute f. Theoretische Chemie und Computergestützte Biologische Chemieverpflichtende Vorbesprechung am 01.10.2010 um 11:00 Uhr
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Aims, contents and method of the course
Assessment and permitted materials
compulsory attendance, final examination
Minimum requirements and assessment criteria
Insights in Theoretical Chemistry
Examination topics
Prerequisites: positive exam of lecture in "Theoretical Chemistry".Procedure: one week course. Limited number of participants (20 in each course).Grading: compulsory attendance, end-term exam
Reading list
Association in the course directory
Last modified: Fr 31.08.2018 08:55
This course follows the lecture "Theoretische Chemie" by Prof. Steinhauser.
In the quantumchemical part the harmonic oscillator and oscillating wavepackets are investigated by means of the Schroedinger equation. Molecular orbital theory as well as Hartree-Fock calculations are made. Finally, in this first part the reaction of chloride with methylchloride is analyzed.
In the molecular dynamics part, the potential functions and their applications to the structure of small molecules and oligopeptides are the topics.